Crystallography Open Database

Information card for entry 7713355

Preview

Coordinates	7713355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H42 Cu2 I2 N4 P2
Calculated formula	C58 H42 Cu2 I2 N4 P2
SMILES	[I]1[Cu]23([I][Cu]412[P](c1c2n(c5[n]4cccc5)c4c(c2ccc1)cccc4)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1c2n(c4[n]3cccc4)c3c(c2ccc1)cccc3)c1ccccc1
Title of publication	Rotational isomerization: Spontaneous structural transformation of a thermally activated delayed fluorescence binuclear copper(I) complex
Authors of publication	Zhang, Xiaowen; Huang, Chun-Hua; Yang, Mingxue; Chen, Xu-Lin; Lu, Can-Zhong
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.67 ± 0.05 Å
b	13.79 ± 0.06 Å
c	23.49 ± 0.1 Å
α	97.34 ± 0.14°
β	101.29 ± 0.13°
γ	112.57 ± 0.11°
Cell volume	3050 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.1463
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
284762 (current)	2023-07-04	cif/ Adding structures of 7713355, 7713356 via cif-deposit CGI script.	7713355.cif