Information card for entry 4314315

Structure parameters

• Formula: C9 H9 Br N3 O4 Re S
• Calculated formula: C9 H9 Br N3 O4 Re S
• SMILES: [Re]1(Br)([S]=C(N)n2[n]1c(c(c2O)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium(I)-Induced Cyclization of Thiosemicarbazones Derived from β-Keto Esters
• Authors of publication: Rosa Carballo; José S. Casas; Emilia García-Martínez; Gumersindo Pereiras-Gabián; Agustín Sánchez; José Sordo; Ezequiel M. Vázquez-López
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6395 - 6403
• a: 8.6123 ± 0.0007 Å
• b: 8.4047 ± 0.0007 Å
• c: 19.1452 ± 0.0016 Å
• α: 90°
• β: 95.665 ± 0.002°
• γ: 90°
• Cell volume: 1379 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No