Crystallography Open Database

Information card for entry 7119081

7119080 << 7119081 >> 7119082

Preview

Coordinates	7119081.cif

Structure parameters

Formula	C27.5 H40 Cl Cu I N
Calculated formula	C27.5 H40 Cl Cu I N
SMILES	I[Cu]=C1N(C(C)(C)CC21C1CC3CC2CC(C1)C3)c1c(C(C)C)cccc1C(C)C.ClCCl
Title of publication	Highly photoluminescent copper carbene complexes based on prompt rather than delayed fluorescence
Authors of publication	Alexander S. Romanov; Dawei Di; Le Yang; Julio Fernandez-Cestau; Ciaran R. Becker; Charlotte E. James; Bonan Zhu; Mikko Linnolahti; Dan Credgington; Manfred Bochmann
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6379
a	11.1918 ± 0.0002 Å
b	11.9685 ± 0.0002 Å
c	20.7901 ± 0.0004 Å
α	101.52 ± 0.002°
β	94.798 ± 0.001°
γ	94.419 ± 0.001°
Cell volume	2706.59 ± 0.09 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7119081.cif
184113	2016-07-01	cif/ Adding structures of 7119080, 7119081, 7119082 via cif-deposit CGI script.	7119081.cif