Crystallography Open Database

Information card for entry 4116474

Preview

Coordinates	4116474.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C~60~^.^ClFe(OEP)^.^CHCl~3~
Formula	C97 H45 Cl4 Fe N4
Calculated formula	C97 H48 Cl4 Fe N4
Title of publication	Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units
Authors of publication	Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7090 - 7097
a	18.951 ± 0.004 Å
b	20.784 ± 0.004 Å
c	15.81 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6227 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.144
Residual factor for significantly intense reflections	0.1258
Weighted residual factors for significantly intense reflections	0.3252
Weighted residual factors for all reflections included in the refinement	0.3435
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178935 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116474.cif
72589	2013-01-22	cif/ Adding structures of 4116474 via cif-deposit CGI script.	4116474.cif