Crystallography Open Database

Information card for entry 4120812

4120811 << 4120812 >> 4120813

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Structure parameters

Formula	C34 H40 N2 Si
Calculated formula	C34 H40 N2 Si
SMILES	C1(c2cccc3c2c(ccc3)C\1=N/c1c(cc(cc1C)C)C)(C[Si](C)(C)C)Nc1c(cc(cc1C)C)C
Title of publication	Sterically Directed Functionalization of the Redox-Active Bis(imino)acenaphthene Ligand Class: An Experimental and Theoretical Investigation
Authors of publication	Daniel A. Evans; Ignacio Vargas-Baca; Alan H. Cowley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13939 - 13946
a	16.0915 ± 0.001 Å
b	13.7972 ± 0.0008 Å
c	13.2201 ± 0.0008 Å
α	90°
β	93.402 ± 0.002°
γ	90°
Cell volume	2929.9 ± 0.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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