Crystallography Open Database

Information card for entry 1543431

Preview

Coordinates	1543431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H11 B10 N O2
Calculated formula	C2 H9 B10 N O2
SMILES	N(=O)(=O)[B]1234[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438
Title of publication	[3-N2-o-C2B10H11][BF4]: a useful synthon for multiple cage boron functionalizations of o-carborane
Authors of publication	Zhao, Da; Xie, Zuowei
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5635
a	9.8848 ± 0.001 Å
b	9.8277 ± 0.001 Å
c	20.924 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2032.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
186340 (current)	2016-09-10	cif/ Updating files of 1543430, 1543431 Original log message: Adding full bibliography for 1543430--1543431.cif.	1543431.cif
183367	2016-06-11	cif/ Adding structures of 1543430, 1543431 via cif-deposit CGI script.	1543431.cif