Crystallography Open Database

Information card for entry 4333585

Preview

Coordinates	4333585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H24 N2
Calculated formula	C42 H24 N2
SMILES	c1(ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4)c1ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4
Title of publication	Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint Theoretical and Experimental Study
Authors of publication	Edwin C. Constable; Markus Neuburger; Pirmin Rösel; Gabriel E. Schneider; Jennifer A. Zampese; Catherine E. Housecroft; Filippo Monti; Nicola Armaroli; Rubén D. Costa; Enrique Ortí
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	885 - 897
a	7.378 ± 0.003 Å
b	6.923 ± 0.003 Å
c	26.07 ± 0.012 Å
α	90°
β	94.21 ± 0.03°
γ	90°
Cell volume	1328 ± 1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.1911
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for all reflections	0.1196
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.0985
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
179438 (current)	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 4/33/35.	4333585.cif
99380	2014-01-31	cif/ Adding structures of 4333585 via cif-deposit CGI script.	4333585.cif