Crystallography Open Database

Information card for entry 4103197

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Structure parameters

Formula	C4.5 H9 B0.5 F2 Fe N2.5 O1.5 S
Calculated formula	C4.5 H9 B0.5 F2 Fe N2.5 O1.5 S
Title of publication	A {Fe(NO)3}10 Trinitrosyliron Complex Stabilized by an N-Heterocyclic Carbene and the Cationic and Neutral {Fe(NO)2}9/10 Products of Its NO Release
Authors of publication	Chung-Hung Hsieh; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14118 - 14125
a	14.089 ± 0.005 Å
b	7.999 ± 0.003 Å
c	15.361 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1731.2 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103197.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103197.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103197.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103197.cif
26155	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103197 via cif-deposit CGI script.	4103197.cif