Information card for entry 7716014

Structure parameters

• Formula: C17 H12 Cl N4 O3 Re
• Calculated formula: C17 H12 Cl N4 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2c(cn(c3ccccc3C)n2)c2cccc[n]12
• Title of publication: 1,2,3-Triazol-5-ylidene- <i>vs.</i> 1,2,3-triazole-based tricarbonylrhenium(I) complexes: influence of a mesoionic carbene ligand on the electronic and biological properties.
• Authors of publication: Vanucci-Bacqué, Corinne; Wolff, Mariusz; Delavaux-Nicot, Béatrice; Abdallah, Abanoub Mosaad; Mallet-Ladeira, Sonia; Serpentini, Charles-Louis; Bedos-Belval, Florence; Fong, Kar Wai; Ng, Xiao Ying; Low, May Lee; Benoist, Eric; Fery-Forgues, Suzanne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 11276 - 11294
• a: 17.111 ± 0.0011 Å
• b: 10.913 ± 0.0008 Å
• c: 9.7176 ± 0.0007 Å
• α: 90°
• β: 99.738 ± 0.003°
• γ: 90°
• Cell volume: 1788.4 ± 0.2 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: 0.0357
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0524
• 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 Fobs: No