Crystallography Open Database

Information card for entry 1575055

Preview

Coordinates	1575055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N4 O4 Re S
Calculated formula	C18 H16 Cl N4 O4 Re S
Title of publication	Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives
Authors of publication	Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne
Journal of publication	Molecules
Year of publication	2025
Journal volume	30
Journal issue	13
Pages of publication	2776
a	6.8027 ± 0.0003 Å
b	14.4708 ± 0.0006 Å
c	11.1451 ± 0.0005 Å
α	90°
β	107.098 ± 0.0015°
γ	90°
Cell volume	1048.64 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301197 (current)	2025-07-07	cif/ Adding structures of 1575055, 1575056, 1575057, 1575058 via cif-deposit CGI script.	1575055.cif