Information card for entry 2108602

Structure parameters

• Formula: C21 H20 Cl N2 O3 Re
• Calculated formula: C21 H20 Cl N2 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)[N](c2ccc(cc2C)C)=CC=[N]1c1c(cc(cc1)C)C
• 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: 7.2923 ± 0.0003 Å
• b: 23.44 ± 0.002 Å
• c: 12.75 ± 0.0011 Å
• α: 90°
• β: 106.337 ± 0.008°
• γ: 90°
• Cell volume: 2091.4 ± 0.3 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: 0.0233
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes