Crystallography Open Database

Information card for entry 4120422

4120421 << 4120422 >> 4120423

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Structure parameters

Formula	C18 H18 B N
Calculated formula	C18 H18 B N
SMILES	N1(C=CC=CB1C(c1ccccc1)c1ccccc1)C
Title of publication	Protecting Group-Free Synthesis of 1,2-Azaborines: A Simple Approach to the Construction of BN-Benzenoids
Authors of publication	Eric R. Abbey; Ashley N. Lamm; Andrew W. Baggett; Lev N. Zakharov; Shih-Yuan Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12908 - 12913
a	29.5015 ± 0.0015 Å
b	7.4179 ± 0.0004 Å
c	28.8636 ± 0.0014 Å
α	90°
β	112.728 ± 0.001°
γ	90°
Cell volume	5826 ± 0.5 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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