Crystallography Open Database

Information card for entry 1519137

1519136 << 1519137 >> 1519138

Preview

Coordinates	1519137.cif

Structure parameters

Formula	C38 H26 Fe
Calculated formula	C38 H26 Fe
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49c1c2ccccc2cc2ccccc12)[cH]1[cH]5[cH]6[cH]7[c]81c1c2ccccc2cc2ccccc12
Title of publication	C38H26Fe
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1201
a	27.788 ± 0.004 Å
b	10.768 ± 0.007 Å
c	17.471 ± 0.006 Å
α	90°
β	95.14 ± 0.03°
γ	90°
Cell volume	5207 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.83
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519137.cif
135449	2015-04-30	cif/ Adding structures of 1519137 via cif-deposit CGI script.	1519137.cif