Information card for entry 4350350

Structure parameters

• Formula: C10 H11 Br N3 O3 Re
• Calculated formula: C10 H11 Br N3 O3 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2n(C(=[NH]1)C)c(cc2C)C
• Title of publication: Rhenium-mediated coupling of acetonitrile and pyrazoles. New molecular clefts for anion binding.
• Authors of publication: Arroyo, Marta; Miguel, Daniel; Villafañe, Fernando; Nieto, Sonia; Pérez, Julio; Riera, Lucía
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7018 - 7026
• a: 7.691 ± 0.004 Å
• b: 9.301 ± 0.005 Å
• c: 10.775 ± 0.006 Å
• α: 103.747 ± 0.01°
• β: 109.936 ± 0.009°
• γ: 101.172 ± 0.009°
• Cell volume: 671.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No