Information card for entry 4077634

Structure parameters

• Formula: C44 H50 Cl2 N8 O12 Re4 Sn
• Calculated formula: C44 H50 Cl2 N8 O12 Re4 Sn
• SMILES: c1[n](cccc1)[Re]([n]1ccccc1)(=O)(=[O][Sn](C)([O]=[Re]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(=O)C[n+]1ccccc1)(C)(Cl)Cl)(C[n+]1ccccc1)[n]1ccccc1.O=[Re](=O)(=O)[O-].O=[Re](=O)(=O)[O-]
• Title of publication: Acidic C−H Activation of Methyltrioxorhenium(VII): Isolation and Characterization of Two Compounds Having the Novel Group C5H5N−CH2−ReO2Coordinated to Tin(IV)
• Authors of publication: Zhang, Cungen; Guzei, Ilia A.; Espenson, James H.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 5257
• a: 13.1387 ± 0.0009 Å
• b: 14.902 ± 0.001 Å
• c: 13.857 ± 0.0009 Å
• α: 90°
• β: 97.431 ± 0.001°
• γ: 90°
• Cell volume: 2690.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No