Crystallography Open Database

Information card for entry 2012063

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Structure parameters

Common name	1-phenyl-1,7-dicarba-closo-dodecaborane(12)
Chemical name	1-phenyl-1,7-dicarba-closo-dodecaborane(12)
Formula	C8 H16 B10
Calculated formula	C8 H16 B10
SMILES	C1(BC(B1)BBB[BH])(BBB[BH])c1ccccc1
Title of publication	Two isostructural carboranes: 3-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12) and 1-phenyl-1,7-dicarba-<i>closo</i>-dodecaborane(12)
Authors of publication	Grintselev-Knyazev, Gennadii V.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Knyazev, Sergey P.; Kirin, Valerii N.; Chernyshev, Eugenii A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	7
Pages of publication	827 - 829
a	10.35 ± 0.002 Å
b	9.449 ± 0.002 Å
c	13.763 ± 0.003 Å
α	90°
β	106.07 ± 0.03°
γ	90°
Cell volume	1293.4 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	0.879
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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