Crystallography Open Database

Information card for entry 4302842

Preview

Coordinates	4302842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Br Cl Fe N10 O5
Calculated formula	C22 H31 Br Cl Fe N10 O5
SMILES	[Br-].[Fe]1234([n]5c([nH]cc5C=[N]1CCc1[n]2c[nH]c1)C)[n]1c([nH]cc1C=[N]3CCc1[n]4c[nH]c1)C.Cl(=O)(=O)(=O)[O-].OCC
Title of publication	One-Step and Two-Step Spin-Crossover Iron(II) Complexes of ((2-Methylimidazol-4-yl)methylidene)histamine
Authors of publication	Tetsuya Sato; Koshiro Nishi; Seiichiro Iijima; Masaaki Kojima; Naohide Matsumoto
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7211 - 7229
a	11.87 ± 0.005 Å
b	19.171 ± 0.009 Å
c	12.712 ± 0.008 Å
α	92.06 ± 0.02°
β	94.79 ± 0.02°
γ	88.107 ± 0.016°
Cell volume	2879 ± 3 Å³
Cell temperature	175.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	6.602
Diffraction radiation wavelength	0.71075 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.	4302842.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302842.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302842.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302842.cif