Crystallography Open Database

Information card for entry 4103200

Preview

Coordinates	4103200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 Fe N4 O3.5 S
Calculated formula	C27 H32 Fe N4 O3.5 S
SMILES	[Fe](Sc1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N=O)N=O.O.O
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	16.344 ± 0.012 Å
b	8.202 ± 0.006 Å
c	22.232 ± 0.017 Å
α	90°
β	93.201 ± 0.009°
γ	90°
Cell volume	2976 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103200.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103200.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103200.cif
26158	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103200 via cif-deposit CGI script.	4103200.cif