Crystallography Open Database

Information card for entry 8000423

Preview

Coordinates	8000423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Cu3 N9
Calculated formula	C24 H18.25 Cu3 N9
SMILES	[Cu]12n3c(c4[n]2cccc4)cc[n]3[Cu]2[n]3c(c4n2[n]([Cu]2n5[n]1ccc5c1[n]2cccc1)cc4)cccc3
Title of publication	Revealing High-Lying Inter-System Crossing in Brightly Luminescent Cyclic Trinuclear Cu<sup>I</sup>/Ag<sup>I</sup> Complexes.
Authors of publication	Xing, Li-Rui; Lu, Zhou; Li, Mian; Zheng, Ji; Li, Dan
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	2067
a	25.6853 ± 0.0011 Å
b	10.4956 ± 0.0003 Å
c	35.037 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	9445.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1347
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8000423.cif
248623	2020-03-03	cif/ Adding structures of 8000422, 8000423, 8000424, 8000425, 8000426, 8000427 via cif-deposit CGI script.	8000423.cif