Crystallography Open Database

Information card for entry 4071382

Preview

Coordinates	4071382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Br N2
Calculated formula	C8 H13 Br N2
SMILES	[Br-].n1(c2[n+](cc1)CCC2C)C
Title of publication	Catalytic Annulation of Heterocycles via a Novel Redox Process Involving the Imidazolium Salt N-Heterocyclic Carbene Couple
Authors of publication	Normand, Adrien T.; Yen, Swee Kuan; Huynh, Han Vinh; Hor, T. S. Andy; Cavell, Kingsley J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3153
a	6.7845 ± 0.0014 Å
b	10.725 ± 0.002 Å
c	13.111 ± 0.003 Å
α	90°
β	101.54 ± 0.03°
γ	90°
Cell volume	934.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1441
Residual factor for significantly intense reflections	0.1339
Weighted residual factors for significantly intense reflections	0.3685
Weighted residual factors for all reflections included in the refinement	0.3727
Goodness-of-fit parameter for all reflections included in the refinement	1.334
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
178602 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13.	4071382.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071382.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071382.cif
43175	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071382 via cif-deposit CGI script.	4071382.cif