Crystallography Open Database

Information card for entry 4130931

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Structure parameters

Formula	C30 H72 Ce N4 O Si4
Calculated formula	C30 H72 Ce N4 O Si4
SMILES	[Ce]123(N(CC[N]1(CCN2[Si](C(C)(C)C)(C)C)CCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C(C)(C)C)(C)C
Title of publication	Formation of a Ce(IV) Oxo Complex via Inner Sphere Nitrate Reduction.
Authors of publication	Damon, Peter L.; Wu, Guang; Kaltsoyannis, Nikolas; Hayton, Trevor W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12743 - 12746
a	11.8041 ± 0.0008 Å
b	20.3061 ± 0.0012 Å
c	17.3715 ± 0.0011 Å
α	90°
β	93.916 ± 0.004°
γ	90°
Cell volume	4154.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.077
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4130931.cif
241267	2019-11-25	cif/ Adding structures of 4130929, 4130930, 4130931 via cif-deposit CGI script.	4130931.cif