Crystallography Open Database

Information card for entry 4335234

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Structure parameters

Formula	C52 H48 Cl2 Fe N10 O15
Calculated formula	C52 H48 Cl2 Fe N10 O15
Title of publication	Multimetastability in a Spin-Crossover Compound Leading to Different High-Spin-to-Low-Spin Relaxation Dynamics
Authors of publication	Gavin A. Craig; Jose Sánchez Costa; Simon J. Teat; Olivier Roubeau; Dmitry S. Yufit; Judith A. K. Howard; Guillem Aromí
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7203 - 7209
a	12.262 ± 0.005 Å
b	13.385 ± 0.005 Å
c	17.217 ± 0.005 Å
α	104.127 ± 0.005°
β	98.45 ± 0.005°
γ	106.134 ± 0.005°
Cell volume	2561.5 ± 1.6 Å³
Cell temperature	30 K
Ambient diffraction temperature	30 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335234.cif
179455	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335234.cif
101143	2014-02-10	cif/ Adding structures of 4335234 via cif-deposit CGI script.	4335234.cif