Crystallography Open Database

Information card for entry 4108227

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Structure parameters

Formula	C16 H22 Si2 V
Calculated formula	C16 H22 Si2 V
SMILES	[V]123456789%10%11[c]%12([cH]1[cH]2[cH]3[cH]7[cH]6%12)[Si](C)(C)[Si](C)(C)[c]18[cH]9[cH]4[cH]5[cH]%11[cH]%101
Title of publication	Synthesis, Reactivity, and Electronic Structure of [n]Vanadoarenophanes: An Experimental and Theoretical Study
Authors of publication	Holger Braunschweig; Martin Kaupp; Christopher J. Adams; Thomas Kupfer; Krzysztof Radacki; Sandra Schinzel
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11376 - 11393
a	13.2337 ± 0.0004 Å
b	11.8332 ± 0.0003 Å
c	9.8015 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1534.89 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108227.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4108227.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108227.cif
56566	2012-05-11	cif/ Adding structures of 4108227 via cif-deposit CGI script.	4108227.cif