Crystallography Open Database

Information card for entry 1518786

Preview

Coordinates	1518786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N
Calculated formula	C23 H17 N
SMILES	n1ccccc1c1cc(cc(c1)c1ccccc1)c1ccccc1
Title of publication	Exceptionally long-lived light-emitting electrochemical cells: multiple intra-cation π-stacking interactions in [Ir(C^N)2(N^N)][PF6] emitters
Authors of publication	Bünzli, Andreas M.; Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Zampese, Jennifer A.; Longo, Giulia; Gil-Escrig, Lidón; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	2843
a	7.4701 ± 0.0002 Å
b	19.7919 ± 0.0005 Å
c	11.1894 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1654.32 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518786.cif
138500	2015-06-07	cif/ Updating files of 1518786, 1518787, 1518788, 1518789 Original log message: Adding full bibliography for 1518786--1518789.cif.	1518786.cif
133591	2015-03-07	cif/ Adding structures of 1518786, 1518787, 1518788, 1518789 via cif-deposit CGI script.	1518786.cif