Crystallography Open Database

Information card for entry 4118186

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Structure parameters

Formula	C31 H31 B N2
Calculated formula	C31 H31 B N2
SMILES	N12c3c([B](=C1Nc1c2cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc3
Title of publication	Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C-C Bond Formation and C-H Bond Insertion
Authors of publication	Ying-Li Rao; Leanne D. Chen; Nicholas J. Mosey; Suning Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11026 - 11034
a	11.2716 ± 0.0002 Å
b	11.5021 ± 0.0002 Å
c	19.3305 ± 0.0004 Å
α	90°
β	100.093 ± 0.001°
γ	90°
Cell volume	2467.36 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0525
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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