Crystallography Open Database

Information card for entry 4129956

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Structure parameters

Formula	C60 H102 Fe3 K N8 O6 Si3
Calculated formula	C60 H102 Fe3 K N8 O6 Si3
SMILES	C12CC3CC(C1)[N]14c5ccccc5N([Si](C)(C)C(C)(C)C)[Fe]564[N]42c2ccccc2N([Si](C)(C)C(C)(C)C)[Fe]254[N]43c3ccccc3N([Si](C)(C)C(C)(C)C)[Fe]1624.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
Title of publication	Maximizing Electron Exchange in a [Fe3] Cluster.
Authors of publication	Hernández Sánchez, Raúl; Bartholomew, Amymarie K.; Powers, Tamara M.; Ménard, Gabriel; Betley, Theodore A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	7
Pages of publication	2235 - 2243
a	13.449 ± 0.003 Å
b	19.29 ± 0.005 Å
c	25.532 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6624 ± 3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4129956.cif
240572	2019-11-25	cif/ Adding structures of 4129955, 4129956 via cif-deposit CGI script.	4129956.cif