Crystallography Open Database

Information card for entry 4336362

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Structure parameters

Formula	C50 H52 B2 Fe N10 S2
Calculated formula	C50 H52 B2 Fe N10 S2
Title of publication	Spin Crossover Meets Diarylethenes: Efficient Photoswitching of Magnetic Properties in Solution at Room Temperature
Authors of publication	Magdalena Milek; Frank W. Heinemann; Marat M. Khusniyarov
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11585 - 11592
a	13.0663 ± 0.0015 Å
b	15.0234 ± 0.0016 Å
c	15.1226 ± 0.0016 Å
α	63.82 ± 0.005°
β	67.216 ± 0.005°
γ	66.304 ± 0.005°
Cell volume	2358.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1201
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4336362.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4336362.cif
102340	2014-02-19	cif/ Adding structures of 4336362 via cif-deposit CGI script.	4336362.cif