Crystallography Open Database

Information card for entry 7705414

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Structure parameters

Chemical name	SKR569.1
Formula	C24 H16 Cl2 Fe N12 O8
Calculated formula	C24 H16 Cl2 Fe N12 O8
SMILES	[Fe]1234([n]5c(cc(C#N)cc5n5[n]2ccc5)n2[n]4ccc2)[n]2c(n4[n]1ccc4)cc(cc2n1ccc[n]31)C#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Bistable spin-crossover in a new series of [Fe(BPP-R)<sub>2</sub>]<sup>2+</sup> (BPP = 2,6-bis(pyrazol-1-yl)pyridine; R = CN) complexes.
Authors of publication	Senthil Kumar, Kuppusamy; Del Giudice, Nicolas; Heinrich, Benoît; Douce, Laurent; Ruben, Mario
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	40
Pages of publication	14258 - 14267
a	17.194 ± 0.015 Å
b	8.726 ± 0.008 Å
c	19.187 ± 0.006 Å
α	90°
β	90.4°
γ	90°
Cell volume	2879 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1511
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705414.cif
258847	2020-11-06	cif/ Updating files of 7705413, 7705414 Original log message: Adding full bibliography for 7705413--7705414.cif.	7705414.cif
256374	2020-09-12	cif/ Adding structures of 7705413, 7705414 via cif-deposit CGI script.	7705414.cif