Crystallography Open Database

Information card for entry 4130254

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Structure parameters

Formula	C40 H34 Fe N8
Calculated formula	C40 H34 Fe N8
SMILES	[Fe]12([N](=NC(=NN1c1ccccc1)c1ccc(cc1)C)c1ccccc1)[N](=NC(=NN2c1ccccc1)c1ccc(cc1)C)c1ccccc1
Title of publication	Spin-Crossover in a Pseudo-tetrahedral Bis(formazanate) Iron Complex.
Authors of publication	Travieso-Puente, Raquel; Broekman, J. O. P.; Chang, Mu-Chieh; Demeshko, Serhiy; Meyer, Franc; Otten, Edwin
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	17
Pages of publication	5503 - 5506
a	8.5794 ± 0.0003 Å
b	11.7518 ± 0.0004 Å
c	33.5114 ± 0.0012 Å
α	90°
β	95.9494 ± 0.001°
γ	90°
Cell volume	3360.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130254.cif
240756	2019-11-25	cif/ Adding structures of 4130254 via cif-deposit CGI script.	4130254.cif