Crystallography Open Database

Information card for entry 7711928

7711927 << 7711928 >> 7711929

Preview

Coordinates	7711928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 Cu3 F18 I3 N6
Calculated formula	C15 Cu3 F18 I3 N6
SMILES	Ic1c(n2[Cu][n]3n([Cu][n]4n([Cu][n]2c1C(F)(F)F)c(c(I)c4C(F)(F)F)C(F)(F)F)c(c(I)c3C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Relativistic Modulation of Supramolecular Halogen/Copper Interactions and Phosphorescence in Cu(I) Pyrazolate Cyclotrimers
Authors of publication	Lu, Zhou; Vanga, Mukundam; Li, Shan; Adebanjo, Joseph; Patterson, Monika; Dias, Rasika; Omary, Mohammad
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.2314 ± 0.0005 Å
b	14.3123 ± 0.0007 Å
c	20.1811 ± 0.001 Å
α	90°
β	97.717 ± 0.002°
γ	90°
Cell volume	2642.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.071
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279894 (current)	2022-12-15	cif/ Adding structures of 7711928 via cif-deposit CGI script.	7711928.cif