Information card for entry 2235019

Structure parameters

• Chemical name: [2,6-Bis(biphenyl-4-yl)-4-hydroxy-4-(pyridin-2-yl)cyclohexane-1,3- diyl]bis[(pyridin-2-yl)methanone]‒butan-2-one (1/1)
• Formula: C51 H45 N3 O4
• Calculated formula: C51 H45 N3 O4
• SMILES: O[C@@]1(C[C@H]([C@H]([C@@H](c2ccc(c3ccccc3)cc2)[C@@H]1C(=O)c1ncccc1)C(=O)c1ncccc1)c1ccc(cc1)c1ccccc1)c1ncccc1.O=C(CC)C.O[C@]1(C[C@@H]([C@@H]([C@H](c2ccc(c3ccccc3)cc2)[C@H]1C(=O)c1ncccc1)C(=O)c1ncccc1)c1ccc(cc1)c1ccccc1)c1ncccc1.O=C(CC)C
• Title of publication: [2,6-Bis(biphenyl-4-yl)-4-hydroxy-4-(pyridin-2-yl)cyclohexane-1,3-diyl]bis[(pyridin-2-yl)methanone]‒butan-2-one (1/1)
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1633 - o1634
• a: 13.7269 ± 0.0009 Å
• b: 25.3723 ± 0.0016 Å
• c: 11.4574 ± 0.0007 Å
• α: 90°
• β: 100.643 ± 0.001°
• γ: 90°
• Cell volume: 3921.8 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes