Crystallography Open Database

Information card for entry 4124384

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Structure parameters

Formula	C50 H70 Cl4 Fe3 N6 O6
Calculated formula	C50 H70 Cl4 Fe3 N6 O6
SMILES	[Fe]123N4Cc5c(c6CN7[Fe]8([O]1C=O)[O]([Fe]1(N(Cc(c6CC)c5CC)C(=CC(=[N]1Cc1c(c(C[N]8=C(C=C7C)C)c(c(C[N]3=C(C=C4C)C)c1CC)CC)CC)C)C)[O]2C=O)C=O)CC.C(Cl)Cl.C(Cl)Cl
Title of publication	Reactivity of Hydride Bridges in High-Spin [3M-3(μ-H)] Clusters (M = Fe(II), Co(II)).
Authors of publication	Lee, Yousoon; Anderton, Kevin J.; Sloane, Forrest T.; Ermert, David M.; Abboud, Khalil A.; García-Serres, Ricardo; Murray, Leslie J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150817071736007
a	11.4622 ± 0.0009 Å
b	12.6992 ± 0.001 Å
c	18.1781 ± 0.0014 Å
α	76.6486 ± 0.0013°
β	89.7234 ± 0.0014°
γ	87.3469 ± 0.0014°
Cell volume	2571.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124384.cif
154274	2015-09-04	cif/ Adding structures of 4124384 via cif-deposit CGI script.	4124384.cif