Crystallography Open Database

Information card for entry 4335334

Preview

Coordinates	4335334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17.5 Br N3.5
Calculated formula	C20 H17.5 Br N3.5
SMILES	n1c(n2c[n+](c3c2cccc3)Cc2ccccc2)cccc1.N#CC.[Br-]
Title of publication	Electrochemiluminescent Ruthenium(II) N-Heterocyclic Carbene Complexes: a Combined Experimental and Theoretical Study
Authors of publication	Gregory J. Barbante; Paul S. Francis; Conor F. Hogan; Peyman R. Kheradmand; David J. D. Wilson; Peter J. Barnard
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7448 - 7459
a	14.003 ± 0.0002 Å
b	17.7221 ± 0.0002 Å
c	19.8032 ± 0.0002 Å
α	90°
β	133.803 ± 0.001°
γ	90°
Cell volume	3546.85 ± 0.09 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0355
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4335334.cif
179456	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/53.	4335334.cif
101260	2014-02-11	cif/ Adding structures of 4335334 via cif-deposit CGI script.	4335334.cif