Information card for entry 7716012

Structure parameters

• Formula: C18 H14 Cl N4 O3 Re
• Calculated formula: C18 H14 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2c(c3[n+](nn(c13)c1c(cccc1)C)C)cccc2)(C#[O])(C#[O])C#[O]
• 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: 13.0933 ± 0.0005 Å
• b: 8.7846 ± 0.0004 Å
• c: 15.9309 ± 0.0007 Å
• α: 90°
• β: 92.1447 ± 0.0017°
• γ: 90°
• Cell volume: 1831.08 ± 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: 0.0168
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No