Information card for entry 4307807

Structure parameters

• Formula: C25 H22 Cl3 N O4 Re
• Calculated formula: C25 H22 Cl3 N2 O4 Re
• SMILES: [Re]1(Cl)(=O)([n]2ccccc2)([n]2ccccc2)OC(=O)C(O1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: A Series of [3 + 2] Cycloaddition Products from the Reaction of Rhenium Oxo Complexes with Diphenyl Ketene
• Authors of publication: Michael Middleditch; James C. Anderson; Alexander J. Blake; Clare Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2797 - 2804
• a: 14.402 ± 0.002 Å
• b: 16.83 ± 0.003 Å
• c: 21.932 ± 0.003 Å
• α: 90°
• β: 108.14 ± 0.003°
• γ: 90°
• Cell volume: 5051.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No