Information card for entry 4030006

Structure parameters

• Formula: C78.2 H64.4 N O8.6 P
• Calculated formula: C73 H54 N O6 P
• SMILES: P1(=O)(Oc2c(cc(cc2)c2cccc3c2c2c3cccc2c2cc(c(O1)cc2)c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1)O[C@H](c1ccccc1)CC#N.O(C(=O)C)CC
• Title of publication: Planar chiral phosphoric acids with biphenylene-tethered paracyclophane scaffolds: synthesis, characterization, and catalytic screening.
• Authors of publication: Isaac, Kévin; Stemper, Jérémy; Servajean, Vincent; Retailleau, Pascal; Pastor, Julien; Frison, Gilles; Kaupmees, Karl; Leito, Ivo; Betzer, Jean-François; Marinetti, Angela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9639 - 9646
• a: 12.0216 ± 0.0002 Å
• b: 18.9542 ± 0.0003 Å
• c: 27.6717 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6305.3 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1144
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No