Crystallography Open Database

Information card for entry 4302830

Preview

Coordinates	4302830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 Cl2 Fe N10 O2
Calculated formula	C23 H33 Cl2 Fe N10 O2
SMILES	[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-].[Cl-].O=C(C)C.O
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	9.23 ± 0.003 Å
b	19.82 ± 0.007 Å
c	17.175 ± 0.005 Å
α	90°
β	97.991 ± 0.011°
γ	90°
Cell volume	3111.5 ± 1.7 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4302830.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302830.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302830.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302830.cif