Crystallography Open Database

Information card for entry 4124610

Preview

Coordinates	4124610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H52 B2 Cl2 F5 N3
Calculated formula	C37 H52 B2 Cl2 F5 N3
SMILES	[B]1(=C2N(CCN2C(C(C)(C)C)=[N]1c1c(C)cc(C)cc1C)C12CC3CC(C2)CC(C1)C3)(c1c(C)cc(C)cc1C)F.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Isolation and Reactivity of 1,4,2-Diazaborole.
Authors of publication	Su, Bochao; Li, Yongxin; Ganguly, Rakesh; Lim, Jenny; Kinjo, Rei
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11274 - 11277
a	10.3443 ± 0.0006 Å
b	29.9302 ± 0.0015 Å
c	12.7246 ± 0.0007 Å
α	90°
β	111.635 ± 0.003°
γ	90°
Cell volume	3662.1 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.1193
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
159604 (current)	2015-10-05	cif/ Adding structures of 4124610 via cif-deposit CGI script.	4124610.cif