Information card for entry 7154192

Structure parameters

• Chemical name: [1,3-Bis(1,3,4,6-O-benzyl-2-deoxy‒D-glucopyranoside)imidazol-2-ylidene](chloro)(1,5-cyclooctadiene)rhodium(I)
• Formula: C79 H84 Cl N2 O10 Rh
• Calculated formula: C79 H84 Cl N2 O10 Rh
• SMILES: [Rh]123(Cl)(=C4N(C=CN4[C@H]4[C@@H](O[C@@H]([C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)COCc4ccccc4)OCc4ccccc4)[C@H]4[C@@H](O[C@@H]([C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)COCc4ccccc4)OCc4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Carbohydrate-based N-heterocyclic carbenes for enantioselective catalysis.
• Authors of publication: Henderson, Alexander S.; Bower, John F.; Galan, M. Carmen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9180 - 9183
• a: 15.0756 ± 0.0002 Å
• b: 15.9328 ± 0.0003 Å
• c: 28.2582 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6787.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No