Crystallography Open Database

Information card for entry 4118187

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Structure parameters

Formula	C28 H31 B N2
Calculated formula	C28 H31 B N2
SMILES	[BH]1(c2cccc(c2N2C=1N(C=C2)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	12.848 ± 0.011 Å
b	13.839 ± 0.012 Å
c	13.201 ± 0.011 Å
α	90°
β	92.276 ± 0.011°
γ	90°
Cell volume	2345 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.3843
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.2875
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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