Crystallography Open Database

Information card for entry 4118596

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Structure parameters

Formula	C46 H47 B F6 N2
Calculated formula	C46 H47 B F6 N2
SMILES	B1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1c(cccc1C(C)C)C(C)C)c1ccccc1
Title of publication	One-Step Access to Luminescent Pentaaryldiazaboroles via C-C Double Bond Formation from Imidoylstannanes
Authors of publication	Dawei Tian; Jiang Jiang; Hongfan Hu; Jianying Zhang; Chunming Cui
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	14666 - 14669
a	40.65 ± 0.011 Å
b	10.558 ± 0.003 Å
c	22.039 ± 0.006 Å
α	90°
β	111.716 ± 0.005°
γ	90°
Cell volume	8787 ± 4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0658
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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