Crystallography Open Database

Information card for entry 4331137

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Structure parameters

Formula	C60 H56 B2 Fe N12
Calculated formula	C60 H56 B2 Fe N12
SMILES	[BH]12n3c(cc([n]3[Fe]34([n]5n1c(cc5c1ccccc1)C)([n]1c(cc(C)n1[BH](n1[n]3c(cc1C)c1ccccc1)n1[n]4c(cc1C)c1ccccc1)c1ccccc1)[n]1n2c(cc1c1ccccc1)C)c1ccccc1)C
Title of publication	Structural and Spectroscopic Trends in a Series of Half-Sandwich Scorpionate Complexes
Authors of publication	Shengwen Liang; Haoshuang Wang; Tapash Deb; Jeffrey L. Petersen; Gordon T. Yee; Michael P. Jensen
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12707 - 12719
a	18.41 ± 0.002 Å
b	13.8258 ± 0.0018 Å
c	22.016 ± 0.003 Å
α	90°
β	111.678 ± 0.002°
γ	90°
Cell volume	5207.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0972
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4331137.cif
179414	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331137.cif
80600	2013-04-08	cif/ Adding structures of 4331137 via cif-deposit CGI script.	4331137.cif