Information card for entry 4350355

Structure parameters

• Formula: C16 H21 Cl3 N5 O3 Re
• Calculated formula: C16 H21 Cl3 N5 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2n(c(cc2C)C)C(=[NH]1)C)[n]1[nH]c(cc1C)C.[Cl-].C(Cl)Cl
• 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: 31.835 ± 0.008 Å
• b: 10.994 ± 0.003 Å
• c: 14.058 ± 0.004 Å
• α: 90°
• β: 110.459 ± 0.005°
• γ: 90°
• Cell volume: 4610 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• 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