Information card for entry 2108604

Structure parameters

• Formula: C25 H28 Cl N2 O3 Re
• Calculated formula: C25 H28 Cl N2 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([N](c2c(cc(cc2C)C)C)=C(C(C)=[N]1c1c(cc(cc1C)C)C)C)Cl
• 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: 9.998 ± 0.003 Å
• b: 30.878 ± 0.0015 Å
• c: 8.209 ± 0.0005 Å
• α: 90°
• β: 98.497 ± 0.012°
• γ: 90°
• Cell volume: 2506.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes