Information card for entry 4314819

Structure parameters

• Common name: [ReO3(Bn3tach)][ReO4]
• Formula: C88 H113 N9 O25 Re6
• Calculated formula: C88 H113 N9 O25 Re6
• SMILES: [Re]12(=O)(=O)(=O)[N]3(C[N]1(C[N]2(C3)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[O-][Re](=O)(=O)=O.O1CCCC1
• Title of publication: Triazacyclohexane (tach) Complexes of High-Valent Rhenium: Syntheses of [(R3tach)ReO3]+ (R = -CH3, -CH2C6H5) and Its Substitution Reactions
• Authors of publication: Henrik Braband; Sebastian Imstepf; Michael Felber; Bernhard Spingler; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1283 - 1285
• a: 19.6742 ± 0.0005 Å
• b: 27.0169 ± 0.0005 Å
• c: 20.3448 ± 0.0004 Å
• α: 90°
• β: 117.178 ± 0.003°
• γ: 90°
• Cell volume: 9620 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1422
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No