Information card for entry 2108605

Structure parameters

• Formula: C29 H36 Cl N2 O3 Re
• Calculated formula: C29 H36 Cl N2 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])([N](c2c(cccc2C(C)C)C(C)C)=CC=[N]1c1c(cccc1C(C)C)C(C)C)(Cl)C#[O]
• Title of publication: Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
• Authors of publication: Kia, Reza; Kalaghchi, Azadeh
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 13.0248 ± 0.0005 Å
• b: 21.7653 ± 0.0012 Å
• c: 10.421 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes