Information card for entry 1575057

Structure parameters

• Formula: C18 H14 Cl N4 O3 Re
• Calculated formula: C18 H14 Cl N4 O3 Re
• 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: 8.3767 ± 0.0004 Å
• b: 7.3859 ± 0.0003 Å
• c: 30.3253 ± 0.0013 Å
• α: 90°
• β: 95.9593 ± 0.0017°
• γ: 90°
• Cell volume: 1866.07 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No