Crystallography Open Database

Information card for entry 7044728

Preview

Coordinates	7044728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl Fe N8 O6
Calculated formula	C24 H22 Cl Fe N8 O6
SMILES	[Fe]1234([n]5c(N[N]1=Cc1c(c(ccc1)C)O3)nccc5)[N](=Cc1c(c(C)ccc1)O4)Nc1[n]2cccn1.Cl(=O)(=O)(=O)[O-]
Title of publication	Iron(III) complexes of 2-methyl-6-(pyrimidin-2-yl-hydrazonomethyl)-phenol as spin-crossover molecular materials
Authors of publication	Yuan, Juan; Liu, Mei-Jiao; Liu, Cai-Ming; Kou, Hui-Zhong
Journal of publication	Dalton Transactions
Year of publication	2017
a	9.2935 ± 0.0003 Å
b	18.4064 ± 0.0005 Å
c	15.7629 ± 0.0005 Å
α	90°
β	104.747 ± 0.003°
γ	90°
Cell volume	2607.58 ± 0.14 Å³
Cell temperature	293 ± 0.1 K
Ambient diffraction temperature	293 ± 0.1 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 all reflections	0.1039
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.3294
Weighted residual factors for all reflections included in the refinement	0.334
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203026 (current)	2017-11-10	cif/ Adding structures of 7044728, 7044729, 7044730, 7044731, 7044732 via cif-deposit CGI script.	7044728.cif