Information card for entry 4350353

Structure parameters

• Formula: C15 H19 Cl N5 O7 Re
• Calculated formula: C15 H19 Cl N5 O7 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2n(C(=[NH]1)C)c(cc2C)C)[n]1[nH]c(cc1C)C.Cl(=O)(=O)(=O)[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: 13.347 ± 0.004 Å
• b: 11.803 ± 0.004 Å
• c: 13.944 ± 0.004 Å
• α: 90°
• β: 107.567 ± 0.006°
• γ: 90°
• Cell volume: 2094.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No