Crystallography Open Database

Information card for entry 8000422

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Structure parameters

Formula	C24 H18 Cu3 N9
Calculated formula	C24 H18 Cu3 N9
SMILES	[Cu]12[n]3n([Cu]4[n]5n([Cu]6[n]7n2ccc7c2[n]6cccc2)ccc5c2[n]4cccc2)ccc3c2[n]1cccc2
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	25.5422 ± 0.0007 Å
b	10.3454 ± 0.0005 Å
c	34.6772 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	9163.3 ± 0.6 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 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	0.0856
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000422.cif
248623	2020-03-03	cif/ Adding structures of 8000422, 8000423, 8000424, 8000425, 8000426, 8000427 via cif-deposit CGI script.	8000422.cif