Information card for entry 4075805

Structure parameters

• Formula: C27 H30 B N8 O3 Re
• Calculated formula: C27 H30 B N8 O3 Re
• SMILES: [Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1[C@@H]([C@H](O[C]3=1C)c1ccccc1)C(=O)C)C#[O].[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1[C@H]([C@@H](O[C]3=1C)c1ccccc1)C(=O)C)C#[O]
• Title of publication: Rhenium(I) η2-Coordinated Furan Complexes: Converting Furan into a 1,3-Carbon Dipole
• Authors of publication: You, Fei; Friedman, Lee A.; Bassett, Kimberley C.; Lin, Yunqing; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2903
• a: 12.7397 ± 0.0012 Å
• b: 14.4668 ± 0.0013 Å
• c: 15.3706 ± 0.0014 Å
• α: 90°
• β: 93.652 ± 0.002°
• γ: 90°
• Cell volume: 2827.1 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No