Crystallography Open Database

Information card for entry 4349756

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Structure parameters

Formula	C24 H22 Cl2 Fe N10 O8
Calculated formula	C24 H22 Cl2 Fe N10 O8
SMILES	[Fe]1234([n]5n(ccc5C)c5[n]1c(ccc5)c1[n]2[nH]cc1)[n]1n(ccc1C)c1[n]3c(ccc1)c1[n]4[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	A probe of steric ligand substituent effects on the spin crossover of Fe(ii) complexes
Authors of publication	Bartual-Murgui, C.; Vela, S.; Darawsheh, M.; Diego, R.; Teat, S. J.; Roubeau, O.; Aromí, G.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	8
Pages of publication	1374
a	42.2075 ± 0.0012 Å
b	8.1769 ± 0.0003 Å
c	18.2952 ± 0.0005 Å
α	90°
β	111.307 ± 0.002°
γ	90°
Cell volume	5882.6 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
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.	4349756.cif
235796	2019-11-24	cif/ Adding structures of 4349753, 4349754, 4349755, 4349756, 4349757 via cif-deposit CGI script.	4349756.cif