Crystallography Open Database

Information card for entry 4081785

Preview

Coordinates	4081785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 B2 Cl10 N2
Calculated formula	C35 H32 B2 Cl10 N2
SMILES	B(c1n(cc[n+]1C(C)(C)C)C(C)(C)C)(Cl)Cl.[B-](c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)c1cc(cc(c1)Cl)Cl
Title of publication	Counterion Dependence on the Synthetic Viability of NHC-stabilized Dichloroborenium Cations
Authors of publication	Muthaiah, Senthilkumar; Do, Dinh Cao Huan; Ganguly, Rakesh; Vidović, Dragoslav
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6718
a	13.4034 ± 0.0006 Å
b	13.6003 ± 0.0006 Å
c	21.6148 ± 0.001 Å
α	90°
β	93.887 ± 0.002°
γ	90°
Cell volume	3931.1 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
178706 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081785.cif
91762	2013-12-13	cif/ Adding structures of 4081777, 4081778, 4081779, 4081780, 4081781, 4081782, 4081783, 4081784, 4081785 via cif-deposit CGI script.	4081785.cif