Information card for entry 4310757

Structure parameters

• Chemical name: (Acetylpyridine phenylthiosemicarbazonato)tricarbonylrhenium(I)
• Formula: C17 H13 N4 O3 Re S
• Calculated formula: C17 H13 N4 O3 Re S
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[n]3ccccc3C(C)=[N]1N=C(Nc1ccccc1)S2
• Title of publication: Tricarbonylrhenium(I) Complexes with Thiosemicarbazone Derivatives of 2-Acetylpyridine and 2-Pyridine Formamide Showing Two Unusual Coordination Modes of Tridentate Thiosemicarbazone Ligands
• Authors of publication: Isabel García Santos; Ulrich Abram; Roger Alberto; Ezequiel Vázquez López; Agustín Sánchez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1834 - 1836
• a: 11.705 ± 0.001 Å
• b: 13.552 ± 0.001 Å
• c: 11.389 ± 0.001 Å
• α: 90°
• β: 90.31 ± 0.01°
• γ: 90°
• Cell volume: 1806.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No