Crystallography Open Database

Information card for entry 4103361

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Structure parameters

Formula	C34 H45 B N2 O3 S
Calculated formula	C34 H45 B N2 O3 S
SMILES	S(=O)(=O)(O[BH2]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)C
Title of publication	Substitution Reactions at Tetracoordinate Boron: Synthesis of N-Heterocyclic Carbene Boranes with Boron-Heteroatom Bonds
Authors of publication	Andrey Solovyev; Qianli Chu; Steven J. Geib; Louis Fensterbank; Max Malacria; Emmanuel Lacôte; Dennis P. Curran
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	15072 - 15080
a	10.771 ± 0.004 Å
b	16.38 ± 0.006 Å
c	19.418 ± 0.007 Å
α	89.496 ± 0.006°
β	75.418 ± 0.006°
γ	87.161 ± 0.007°
Cell volume	3311 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2495
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	0.747
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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