Crystallography Open Database

Information card for entry 4114005

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Structure parameters

Formula	C18 H18 B3 N3
Calculated formula	C18 H18 B3 N3
SMILES	N1(BN(BN(B1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Transition Metal-Catalyzed Formation of Boron-Nitrogen Bonds: Catalytic Dehydrocoupling of Amine-Borane Adducts to Form Aminoboranes and Borazines
Authors of publication	Cory A. Jaska; Karen Temple; Alan J. Lough; Ian Manners
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9424 - 9434
a	7.7831 ± 0.0002 Å
b	19.9186 ± 0.0003 Å
c	10.9654 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1699.95 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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