Crystallography Open Database

Information card for entry 7211629

Preview

Coordinates	7211629.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(In(OEP)Cl)C60.benzene
Formula	C102 H50 Cl In N4
Calculated formula	C102 H50 Cl In N4
Title of publication	Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell motif to engulf guest molecules
Authors of publication	Garcia, Thelma Y.; Olmstead, Marilyn M.; Fettinger, James C.; Balch, Alan L.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	866
a	19.251 ± 0.002 Å
b	20.681 ± 0.002 Å
c	16.032 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6382.8 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0995
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180447 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/16.	7211629.cif
92176	2014-01-12	cif/ Adding structures of 7211624, 7211625, 7211626, 7211627, 7211628, 7211629 via cif-deposit CGI script.	7211629.cif