Information card for entry 7009951

Structure parameters

• Chemical name: (4-Ferrocenylethynylpyridine)methyltrioxorhenium
• Formula: C18 H16 Fe N O3 Re
• Calculated formula: C18 H16 Fe N O3 Re
• SMILES: [Re](=O)(=O)(=O)([n]1ccc(cc1)C#C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C
• Title of publication: Syntheses and characterisation of methyltrioxorhenium adducts of low-valence organometallic Lewis bases
• Authors of publication: Santos, Ana M.; Kühn, Fritz E.; Xue, Wen-Mei; Herdtweck, Eberhardt
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3570
• a: 5.9809 ± 0.0006 Å
• b: 11.495 ± 0.002 Å
• c: 13.719 ± 0.002 Å
• α: 68.94 ± 0.02°
• β: 77.44 ± 0.02°
• γ: 75.59 ± 0.01°
• Cell volume: 843.9 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0329
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No