Crystallography Open Database

Information card for entry 4124612

Preview

Coordinates	4124612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H55.5 B Cl2.25 N4.75
Calculated formula	C39.55 H55.4 B Cl2.3 N4.7
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	10.0389 ± 0.0004 Å
b	31.4758 ± 0.0013 Å
c	12.8082 ± 0.0005 Å
α	90°
β	111.725 ± 0.0015°
γ	90°
Cell volume	3759.7 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124612.cif
159606	2015-10-05	cif/ Adding structures of 4124612 via cif-deposit CGI script.	4124612.cif