Information card for entry 4307805

Structure parameters

• Formula: C25.25 H22 Cl2 N6 O8.25 Re2
• Calculated formula: C25 H21 Cl2 N6 O8 Re2
• SMILES: [Re]123(=O)([n]4n(C(n5[n]1ccc5)n1[n]2ccc1)ccc4)OC(=O)C(O3)(c1ccccc1)c1ccccc1.[Re](=O)(=O)(=O)[O-].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: 8.5255 ± 0.0004 Å
• b: 31.2728 ± 0.0014 Å
• c: 12.1317 ± 0.0006 Å
• α: 90°
• β: 104.291 ± 0.002°
• γ: 90°
• Cell volume: 3134.4 ± 0.3 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: 0.0351
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No