Information card for entry 4307804

Structure parameters

• Formula: C33 H32 B N2 O5 Re
• Calculated formula: C33 H32 B N6 O5 Re
• SMILES: [Re]123(=O)(OC(=O)C(O1)(c1ccccc1)c1ccccc1)[n]1n([B](c4ccccc4)(n4[n]2ccc4)n2[n]3ccc2)ccc1.O1CCCC1
• 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: 8.4662 ± 0.0007 Å
• b: 11.2918 ± 0.001 Å
• c: 17.789 ± 0.002 Å
• α: 72.523 ± 0.001°
• β: 78.082 ± 0.001°
• γ: 72.196 ± 0.001°
• Cell volume: 1532.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No