Crystallography Open Database

Information card for entry 4132132

Preview

Coordinates	4132132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H84 B11 Br N4 Na O2.5 Si2
Calculated formula	C49 H84 B11 Br N4 Na O2.5 Si2
SMILES	[BH]123[BH]456[BH]789[BH]%10%11C%12([BH]%13%141[BH]124[BH]257[BH]49%10[BH]%11%12%13[BH]%14124)[Si]1(N(C(C)(C)C)C(=[N+]1C(C)(C)C)c1ccccc1)B([Si]1(C368)[N+](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C)Br.C1OCCC1.[Na][O]1CCCC1.O1CCCC1.c1(ccccc1)C
Title of publication	Borylene Insertion into Cage B-H Bond: A Route to Electron-Precise B-B Single Bond.
Authors of publication	Wang, Hao; Zhang, Jiji; Lee, Hung Kay; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	11
Pages of publication	3888 - 3891
a	13.0602 ± 0.0003 Å
b	33.657 ± 0.0008 Å
c	15.015 ± 0.0004 Å
α	90°
β	113.3 ± 0.0012°
γ	90°
Cell volume	6061.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
289785 (current)	2024-02-12	Fixing a few Z values and formulae	4132132.cif
242174	2019-11-26	cif/ Adding structures of 4132132 via cif-deposit CGI script.	4132132.cif