Crystallography Open Database

Information card for entry 4510286

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Structure parameters

Formula	C30 H36 Fe N6 S2
Calculated formula	C30 H36 Fe N6 S2
Title of publication	Synthesis, Structures, Polymorphism, and Magnetic Properties of Transition Metal Thiocyanato Coordination Compounds
Authors of publication	Wöhlert, Susanne; Runčevski, Tomče; Dinnebier, Robert E.; Ebbinghaus, Stefan G.; Näther, Christian
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1902
a	10.1658 ± 0.0008 Å
b	17.0109 ± 0.0012 Å
c	19.4946 ± 0.0012 Å
α	85.379 ± 0.008°
β	84.001 ± 0.008°
γ	73.599 ± 0.008°
Cell volume	3211.7 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510286.cif
179649	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510286.cif
109016	2014-04-07	cif/ Adding structures of 4510286 via cif-deposit CGI script.	4510286.cif