Crystallography Open Database

Information card for entry 4132131

Preview

Coordinates	4132131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H72 B11 N4 Na O2 Si2
Calculated formula	C40 H72 B11 N4 Na O2 Si2
SMILES	[B]1234[BH]567[BH]89%10[BH]%11%12%13[C]379[Si]3([N](C(C)(C)C)=C(N3C(C)(C)C)c3ccccc3)[BH]4[Si]3([C]4%11[BH]791[BH]125[BH]268[BH]5%10%12[BH]%1347[BH]9125)[N](=C(N3C(C)(C)C)c1ccccc1)C(C)(C)C.[Na]([O]1CCCC1)[O]1CCCC1
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	10.542 ± 0.005 Å
b	15.037 ± 0.007 Å
c	17.602 ± 0.009 Å
α	80.603 ± 0.014°
β	77.248 ± 0.015°
γ	79.736 ± 0.015°
Cell volume	2655 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.232
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4132131.cif
242173	2019-11-26	cif/ Adding structures of 4132131 via cif-deposit CGI script.	4132131.cif