Crystallography Open Database

Information card for entry 4126397

Preview

Coordinates	4126397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 B11 Br N4 O6 Si2 W
Calculated formula	C38 H56 B11 Br N4 O6 Si2 W
SMILES	[W](Br)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[Si]12([N](C(C)(C)C)=C(N1C(C)(C)C)c1ccccc1)[C]1345[C]678([Si]9([N](C(C)(C)C)=C(N9C(C)(C)C)c9ccccc9)B2C#[O])[BH]291[BH]1%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]391[BH]172[BH]845[BH]6%1131
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	11.7146 ± 0.0002 Å
b	13.9127 ± 0.0003 Å
c	16.7705 ± 0.0004 Å
α	86.9024 ± 0.0011°
β	76.445 ± 0.0009°
γ	70.4064 ± 0.0009°
Cell volume	2502.39 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
200850 (current)	2017-09-14	cif/ Adding structures of 4126397 via cif-deposit CGI script.	4126397.cif