Crystallography Open Database

Information card for entry 4341718

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Structure parameters

Formula	C24 H20 Fe N8 Se2
Calculated formula	C24 H20 Fe N8 Se2
SMILES	[Fe]123([n]4cc(ccc4Nc4cccc(c5cccc([n]25)Nc2ccc(c[n]32)C)[n]14)C)(N=C=[Se])N=C=[Se]
Title of publication	Influence of Selenocyanate Ligands on the Transition Temperature and Cooperativity of bapbpy-Based Fe(II) Spin-Crossover Compounds.
Authors of publication	Zheng, Sipeng; Siegler, Maxime A.; Roubeau, Olivier; Bonnet, Sylvestre
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141120111827001
a	8.6403 ± 0.0003 Å
b	11.2005 ± 0.0004 Å
c	13.5845 ± 0.0005 Å
α	68.946 ± 0.003°
β	79.002 ± 0.003°
γ	80.171 ± 0.003°
Cell volume	1196.84 ± 0.08 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	0.0255
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341718.cif
179520	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17.	4341718.cif
127644	2014-11-21	cif/ Adding structures of 4341718 via cif-deposit CGI script.	4341718.cif