Crystallography Open Database

Information card for entry 4126394

Preview

Coordinates	4126394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H56 B11 Br N4 Si2
Calculated formula	C32 H56 B11 Br N4 Si2
SMILES	[BH]1234[BH]567[C]89%101[Si]1(B(Br)[Si]%11([C]%12%1339[BH]398[BH]8%14%12[BH]%12%153[BH]36([BH]625[BH]8%123[BH]4%13%146)[BH]7%109%15)[N](=C(c2ccccc2)N%11C(C)(C)C)C(C)(C)C)[N](=C(c2ccccc2)N1C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, Structure and Reactivity of a Borylene Cation [(NHSi)2B(CO)]+ Stabilized by Three Neutral Ligands.
Authors of publication	Wang, Hao; Wu, Linlin; Lin, Zhenyang; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	23.1961 ± 0.0004 Å
b	19.203 ± 0.0004 Å
c	13.8123 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6152.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
200847 (current)	2017-09-14	cif/ Adding structures of 4126394 via cif-deposit CGI script.	4126394.cif