Crystallography Open Database

Information card for entry 7039091

Preview

Coordinates	7039091.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis{2-(diphenylphosphanyl)phenyl}3-(2-methoxyphenyl)-1- (pyridine-2-yl)imidazo[1,5-a]pyridinecopper(I) hexafluorophosphate
Formula	C55 H43 Cu F6 N3 O2 P3
Calculated formula	C55 H43 Cu F6 N3 O2 P3
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(n2c3cccc2)c2c(OC)cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Origin of a counterintuitive yellow light-emitting electrochemical cell based on a blue-emitting heteroleptic copper(i) complex.
Authors of publication	Weber, Michael D.; Garino, Claudio; Volpi, Giorgio; Casamassa, Enrico; Milanesio, Marco; Barolo, Claudia; Costa, Rubén D
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	21
Pages of publication	8984 - 8993
a	14.356 ± 0.003 Å
b	18.063 ± 0.002 Å
c	19.496 ± 0.003 Å
α	90°
β	92.9 ± 0.02°
γ	90°
Cell volume	5049.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1863
Residual factor for significantly intense reflections	0.1235
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
185438 (current)	2016-08-07	cif/ Updating files of 7039091 Original log message: Adding full bibliography for 7039091.cif.	7039091.cif
182338	2016-04-28	cif/ Adding structures of 7039091 via cif-deposit CGI script.	7039091.cif