Crystallography Open Database

Information card for entry 2020787

2020786 << 2020787 >> 2020788

Preview

Coordinates	2020787.cif
Structure factors	2020787.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[9,9-Dimethyl-4,5-bis(diphenylphosphanyl)-9<i>H</i>-xanthene-κ^2^<i>P</i>,<i>P</i>](2-methylquinolin-8-ol-κ^2^<i>N</i>,<i>O</i>)copper(I) hexafluorophosphate
Formula	C49 H41 Cu F6 N O2 P3
Calculated formula	C49 H41 Cu F6 N O2 P3
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)[OH]c1c3[n]2c(ccc3ccc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD‒DFT calculations
Authors of publication	Shou, Rong-Er; Song, Li; Chai, Wen-Xiang; Qin, Lai-Shun; Wang, Tian-Gen
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	486 - 491
a	10.5376 ± 0.0006 Å
b	21.5025 ± 0.0014 Å
c	19.9462 ± 0.0019 Å
α	90°
β	99.079 ± 0.007°
γ	90°
Cell volume	4462.9 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
199078 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020787 via cif-deposit CGI script.	2020787.cif 2020787.hkl