Crystallography Open Database

Information card for entry 7110143

Preview

Coordinates	7110143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 B3 N4
Calculated formula	C38 H33 B3 N4
SMILES	CC#N.c1(ccccc1c1ccccc1)N1BN(BN(B1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1
Title of publication	C-H functionalization of tetramethylsilane employing a borylnitrene
Authors of publication	Matthias Muller; Cacilia Maichle-Mossmer; Holger F. Bettinger
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11773
a	13.0889 ± 0.0011 Å
b	13.3034 ± 0.0012 Å
c	19.1219 ± 0.0017 Å
α	98.293 ± 0.007°
β	95.924 ± 0.007°
γ	94.973 ± 0.007°
Cell volume	3259.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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