Information card for entry 1517331

Structure parameters

• Common name: 7
• Chemical name: bis(1,10-phenanthroline)di(carbonyl)rhenium(I) perrhenate(VII) acetonitrile solvate 1/1
• Formula: C28 H19 N5 O6 Re2
• Calculated formula: C28 H19 N5 O6 Re2
• SMILES: [Re]12([n]3c4c5[n]1cccc5ccc4ccc3)([n]1c3c(ccc4c3[n]2ccc4)ccc1)(C#[O])C#[O].[Re](=O)(=O)(=O)[O-].N#CC
• Title of publication: Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
• Authors of publication: Hernández, José G.; Butler, Ian S.; Friščić, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3576
• a: 12.6739 ± 0.0006 Å
• b: 11.2202 ± 0.0006 Å
• c: 19.9289 ± 0.001 Å
• α: 90°
• β: 104.719 ± 0.001°
• γ: 90°
• Cell volume: 2741 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516668
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No