Information card for entry 4350351

Structure parameters

• Formula: C10 H11 Br N3 O3 Re
• Calculated formula: C10 H11 Br N3 O3 Re
• SMILES: [Re](Br)([n]1[nH]c(cc1C)C)([N]#CC)(C#[O])(C#[O])C#[O]
• 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: 7.829 ± 0.002 Å
• b: 8.585 ± 0.003 Å
• c: 12.186 ± 0.005 Å
• α: 99.709 ± 0.007°
• β: 107.179 ± 0.008°
• γ: 108.596 ± 0.005°
• Cell volume: 709.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No