Information card for entry 1514762

Structure parameters

• Chemical name: ((Bicyclo[2.2.1]hepta-2,5-diene)((rac)-bis-2,2'-(diphenylphosphino)-1,1' -binaphthalene)rhodium)((rac)-bis-(1,1'-binaphthalen-2,2'-dioxo)boronate).
• Formula: C95 H74 B Cl6 O4 P2 Rh
• Calculated formula: C95 H74 B Cl6 O4 P2 Rh
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)O[B]2(O1)Oc1ccc3c(c1c1c(O2)ccc2c1cccc2)cccc3.c1ccc(cc1)[P]1(c2ccccc2)c2ccc3c(c2c2c([P]([Rh]4561[CH]1=[CH]6CC[CH]4=[CH]5CC1)(c1ccccc1)c1ccccc1)ccc1c2cccc1)cccc3.ClCCl.ClCCl.ClCCl
• 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: 19.3718 ± 0.0002 Å
• b: 20.1092 ± 0.0002 Å
• c: 21.506 ± 0.0002 Å
• α: 90°
• β: 93.7932 ± 0.0003°
• γ: 90°
• Cell volume: 8359.34 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.1458
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No