Crystallography Open Database

Information card for entry 2021965

2021964 << 2021965 >> 2021966

Preview

Coordinates	2021965.cif
Structure factors	2021965.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>rac</i>-(Acetonitrile-κ<i>N</i>)(3-aminopyridine-κ<i>N</i>)[2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-κ^2^<i>P</i>,<i>P</i>']copper(I) hexafluoridophosphate dichloromethane monosolvate
Formula	C52 H43 Cl2 Cu F6 N3 P3
Calculated formula	C52 H43 Cl2 Cu F6 N3 P3
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2c(c3ccccc3cc2)c2c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc21)([n]1cc(N)ccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	A new heteroleptic phosphorescent cuprous complex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses
Authors of publication	Wang, Dan-Dan; Wang, Jian-Teng; Song, Li; Wang, You-Yu; Chai, Wen-Xiang
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	2
a	20.089 ± 0.003 Å
b	11.1502 ± 0.0017 Å
c	21.972 ± 0.003 Å
α	90°
β	97.945 ± 0.005°
γ	90°
Cell volume	4874.4 ± 1.2 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	0.0714
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247405 (current)	2020-01-31	cif/ hkl/ Adding structures of 2021965 via cif-deposit CGI script.	2021965.cif 2021965.hkl