Information card for entry 1514763

Structure parameters

• Chemical name: ((Bicyclo[2.2.1]hepta-2,5-diene)((R)-bis-2,2'-(diphenylphosphino)-1,1' -binaphthalene)rhodium)((S,S)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).
• Formula: C98 H80 B Cl6 O5 P2 Rh
• Calculated formula: C98 H80 B Cl6 O5 P2 Rh
• SMILES: [Rh]1234([CH]5=[CH]1C1[CH]2=[CH]3C5C1)[P](c1ccc2ccccc2c1c1c2ccccc2ccc1[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B]12(Oc3ccc4ccccc4c3c3c4ccccc4ccc3O1)Oc1ccc3ccccc3c1c1c3ccccc3ccc1O2.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O(CC)CC
• Title of publication: Chiral recognition in contact ion-pairs; observation, characterization and analysis
• Authors of publication: Raskatov, Jevgenij A.; Thompson, Amber L.; Cowley, Andrew R.; Claridge, Timothy D. W.; Brown, John M.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3140
• a: 15.7224 ± 0.0003 Å
• b: 20.2138 ± 0.0004 Å
• c: 25.7426 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8181.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 7
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No