Crystallography Open Database

Information card for entry 1559137

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Coordinates	1559137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H58 Cl2 Cu F6 N6 P
Calculated formula	C44 H58 Cl2 Cu F6 N6 P
SMILES	[Cu]12([n]3c4C[N]2(Cc2[n]1c(ccc2)CN(Cc3ccc4)C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Triboluminescence of a new family of CuI-NHC complexes in crystalline solid and in amorphous polymer films
Authors of publication	Karimata, Ayumu; Patil, Pradnya H.; Fayzullin, Robert R.; Khaskin, Eugene; Lapointe, Sébastien; Khusnutdinova, Julia R.
Journal of publication	Chemical Science
Year of publication	2020
a	12.1264 ± 0.0007 Å
b	18.4915 ± 0.0015 Å
c	19.9843 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4481.2 ± 0.5 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
256608 (current)	2020-09-22	cif/ Adding structures of 1559136, 1559137, 1559138, 1559139, 1559140 via cif-deposit CGI script.	1559137.cif