Information card for entry 4077635

Structure parameters

• Formula: C54 H60 Cl8 N8 O12 Re4 Sn
• Calculated formula: C52 H58 Cl2 N8 O4 Re2 Sn
• SMILES: [n]1(cc(ccc1)C)[Re](=O)(=[O][Sn]([O]=[Re](C[n+]1cc(ccc1)C)([n]1cc(ccc1)C)([n]1cccc(c1)C)([n]1cc(ccc1)C)=O)(C)(C)(Cl)Cl)(C[n+]1cc(ccc1)C)([n]1cc(ccc1)C)[n]1cccc(c1)C
• 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: 16.0805 ± 0.0007 Å
• b: 9.5146 ± 0.0004 Å
• c: 24.184 ± 0.0011 Å
• α: 90°
• β: 108.163 ± 0.001°
• γ: 90°
• Cell volume: 3515.8 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No