Information card for entry 4350352

Structure parameters

• Formula: C12 H14 Cl N4 O7 Re
• Calculated formula: C12 H14 Cl N4 O7 Re
• SMILES: [Re]1([n]2n(C(=[NH]1)C)c(cc2C)C)([N]#CC)(C#[O])(C#[O])C#[O].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: 8.2464 ± 0.0016 Å
• b: 9.2149 ± 0.0018 Å
• c: 12.074 ± 0.002 Å
• α: 84.399 ± 0.004°
• β: 87.253 ± 0.004°
• γ: 77.109 ± 0.004°
• Cell volume: 889.8 ± 0.3 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: 0.0385
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No