Crystallography Open Database

Information card for entry 4081784

Preview

Coordinates	4081784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 B Cl2 F3 N2 O3 S
Calculated formula	C28 H36 B Cl2 F3 N2 O3 S
SMILES	[B](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)(Cl)OS(=O)(=O)C(F)(F)F
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	11.9884 ± 0.0011 Å
b	14.8209 ± 0.001 Å
c	17.7742 ± 0.0015 Å
α	90°
β	105.979 ± 0.003°
γ	90°
Cell volume	3036.1 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
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	0.0854
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4081784.cif
91762	2013-12-13	cif/ Adding structures of 4081777, 4081778, 4081779, 4081780, 4081781, 4081782, 4081783, 4081784, 4081785 via cif-deposit CGI script.	4081784.cif