Crystallography Open Database

Information card for entry 7714005

Preview

Coordinates	7714005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H81.5 Br2 Cu2 N8.5 P4
Calculated formula	C99 H80 Br2 Cu2 N8.5 P4
Title of publication	Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2, 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and mechanochromic effects
Authors of publication	Gusev, Alexey N.; Braga, Elena; Zamnius, Ekaterina; Kiskin, Mikhail A.; Ali, Amjad; Baryshnikov, Glib; Linert, Wolfgang
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.0522 ± 0.0009 Å
b	13.1316 ± 0.0009 Å
c	17.1379 ± 0.0013 Å
α	112.504 ± 0.002°
β	96.207 ± 0.003°
γ	102.344 ± 0.003°
Cell volume	2194.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
286474 (current)	2023-09-23	cif/ Adding structures of 7714004, 7714005, 7714006 via cif-deposit CGI script.	7714005.cif