Crystallography Open Database

Information card for entry 4516857

Preview

Coordinates	4516857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 B F4 N2 O
Calculated formula	C11 H13 B F4 N2 O
SMILES	[nH+]1cn(cc1)CCOc1ccccc1.[B](F)(F)(F)[F-]
Title of publication	From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
Authors of publication	Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1392 - 1399
a	5.6463 ± 0.0003 Å
b	8.2933 ± 0.0004 Å
c	26.5684 ± 0.0014 Å
α	90°
β	93.68 ± 0.001°
γ	90°
Cell volume	1241.54 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.055
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
239596 (current)	2019-11-24	cif/ Adding structures of 4516857 via cif-deposit CGI script.	4516857.cif