Information card for entry 7008296

Structure parameters

• Formula: C12 H21 N2 O3 Re
• Calculated formula: C12 H21 N2 O3 Re
• SMILES: [Re]1(=O)(=O)(=O)[n]2n1c(c(c2C(C)(C)C)C)C(C)(C)C
• Title of publication: Rhenium oxo compounds containing eta2-pyrazolate ligands.
• Authors of publication: Mosch-Zanetti, Nadia C; Sachse, Anna; Pfoh, Roland; Vidovic, Denis; Magull, Jorg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 12
• Pages of publication: 2124 - 2129
• a: 11.2384 ± 0.0004 Å
• b: 9.0653 ± 0.0004 Å
• c: 14.5734 ± 0.0006 Å
• α: 90°
• β: 97.253 ± 0.003°
• γ: 90°
• Cell volume: 1472.85 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No