Information card for entry 1514764

Structure parameters

• Chemical name: ((Bicyclo[2.2.1]hepta-2,5-diene)((R)-bis-2,2'-(diphenylphosphino)-1,1'-binaphthalene)rhodium) ((R,R)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).
• Formula: C96 H76 B Cl8 O4 P2 Rh
• Calculated formula: C96 H76 B Cl8 O4 P2 Rh
• SMILES: [Rh]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)[P](c1c(c2c([P]4(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc2cc1)(c1ccccc1)c1ccccc1.[B]12(Oc3ccc4ccccc4c3c3c4ccccc4ccc3O1)Oc1ccc3ccccc3c1c1c3ccccc3ccc1O2.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 11.8286 ± 0.0002 Å
• b: 25.5279 ± 0.0004 Å
• c: 14.3047 ± 0.0002 Å
• α: 90°
• β: 111.974 ± 0.0008°
• γ: 90°
• Cell volume: 4005.65 ± 0.11 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: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No