Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 2.4, pp. 44-52

Chapter 2.4. Specification of the Molecular Information File (MIF)

F. H. Allen,a* J. M. Barnard,b A. P. F. Cookb and S. R. Hallc

aCambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, England,bBCI Ltd, 46 Uppergate Road, Stannington, Sheffield S6 6BX, England, and cSchool of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia
Correspondence e-mail:


Allen, F. H. (2002). The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. B58, 380–388.
Allen, F. H., Barnard, J. M., Cook, A. P. F. & Hall, S. R. (1995). The Molecular Information File (MIF): core specifications of a new standard format for chemical data. J. Chem. Inf. Comput. Sci. 35, 412–427.
Allen, F. H., Davies, J. E., Galloy, J. J., Johnson, O., Kennard, O., Macrae, C. F., Mitchell, E. M., Mitchell, G. F., Smith, J. M. & Watson, D. G. (1991). The development of versions 3 and 4 of the Cambridge Structural Database System. J. Chem. Inf. Comput. Sci. 31,187–204.
Allen, F. H. & Glusker, J. P. (2002). Preface. Acta Cryst. B58, Part 3.
Allen, F. H. & Rogers, D. (1970). X-ray studies of terpenoid derivatives, Part III. A re-determination of the crystal structure of (+)-3-bromocamphor: the absolute configuration of (+)-camphor. J. Chem. Soc. B, pp. 632–636.
ASTM (1994). Standard specification for the content of computerized chemical structural information files or data sets. ASTM Standard E 1586-93. American Society for Testing and Materials, Philadelphia, PA, USA.
Barnard, J. M. (1990). Draft specification for revised version of the Standard Molecular Data (SMD) format. J. Chem. Inf. Comput. Sci. 30, 81–96.
Barnard, J. M. & Cook, A. P. F. (1992). The Molecular Information File (MIF): a standard format for molecular information. Report. Chemical Structure Association, London, England.
Barnard, J. M., Cook, A. P. F. & Rohde, B. (1990). Beyond the structure diagram, edited by D. Bawden & E. Mitchell, pp. 29–41. Chichester: Ellis Horwood.
Bebak, H., Buse, C., Donner, W. T., Hoever, P., Jacob, H., Klaus, H., Pesch, J., Roemelt, J., Schilling, P., Woost, B. & Zirz, C. (1989). The Standard Molecular Data format (SMD format) as an integration tool in computer chemistry. J. Chem. Inf. Comput. Sci. 29, 1–5.
Brown, I. D. (1988). Standard Crystallographic File Structure-87. Acta Cryst. A44, 232.
Cahn, R. S., Ingold, C. K. & Prelog, V. (1966). Specification of molecular chirality. Angew. Chem. Intl Ed. Engl. 5, 385–415.
Dalby, A., Nourse, J. G., Hounshell, W. D., Gushurst, A. K. I., Grier, D. L., Leland, B. A. & Laufer, J. (1992). Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 32, 244–255.
Feldmann, R. J., Milne, G. W. A., Heller, S. R., Fein, A., Miller, J. A. & Koch, B. (1977). An interactive substructure search system. J. Chem. Inf. Comput. Sci. 17, 157–163.
Hall, S. R. (1991). The STAR File: a new format for electronic data transfer and archiving. J. Chem. Inf. Comput. Sci. 31, 326–333.
Hall, S. R., Allen, F. H. & Brown, I. D. (1991). The Crystallographic Information File (CIF): a new standard archive file for crystallography. Acta Cryst. A47, 655–685.
Hall, S. R. & Cook, A. P. F. (1995). STAR Dictionary Definition Language: initial specification. J. Chem. Inf. Comput. Sci. 35, 819–825.
Hall, S. R. & Spadaccini, N. (1994). The STAR File: detailed specifications. J. Chem. Inf. Comput. Sci. 34, 505–508.
Harary, F. (1972). Graph theory, 3rd ed. London: Addison-Wesley.
ISO (2002a). ISO/IEC 8824-1. Abstract Syntax Notation One (ASN.1). Specification of basic notation. Geneva: International Organization for Standardization.
ISO (2002b). ISO/IEC 8825-1. ASN.1 encoding rules. Specification of Basic Encoding Rules (BER), Canonical Encoding Rules (CER) and Distinguished Encoding Rules (DER). Geneva: International Organization for Standardization.
Mockus, J. & Stobaugh, R. E. (1980). The Chemical Abstracts Service Chemical Registry System. VII. Tautomerism and alternating bonds. J. Chem. Inf. Comput. Sci. 20, 18–22.
Prelog, V. & Helmchen, G. (1982). Basic principles of the CIP-system and proposals for a revision. Angew. Chem. Intl Ed. Engl. 21, 567–583.
Wippke, W. T. & Dyott, T. M. (1975). Use of ring assemblies in ring perception algorithm. J. Chem. Inf. Comput. Sci. 15, 140–147.