Crystallography Open Database

Information card for entry 4088903

Preview

Coordinates	4088903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H55 B10 N3
Calculated formula	C30 H55 B10 N3
SMILES	[N]1([B]([C]234[BH]56[BH]78[BH]9%10[BH]%11%128[BH]867[BH]625[BH]253[BH]9%11([BH]%12862)[C]4%105C=1C(C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and Structural Characterization of Carbene-Stabilized Carborane-Fused Azaborolyl Radical Cation and Dicarbollyl-Fused Azaborole
Authors of publication	Wang, Hao; Zhang, Jiji; Lin, Zhenyang; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	16
Pages of publication	2579
a	10.8512 ± 0.0003 Å
b	17.8546 ± 0.0005 Å
c	17.9252 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3472.9 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1949
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237874 (current)	2019-11-24	cif/ Adding structures of 4088901, 4088902, 4088903 via cif-deposit CGI script.	4088903.cif