Information card for entry 4505418

Structure parameters

• Formula: C55 H52 N2 O10
• Calculated formula: C55 H50 N2 O10
• SMILES: Oc1cc(O)c2cc1[C@H](c1c(O)cc(O)c([C@H](c3c(O)cc(O)c([C@H](c4c(O)cc(O)c([C@H]2C)c4)C)c3)C)c1)C.O=C(c1ccccc1)c1ccccc1.O.c1cc(ccn1)c1ccncc1
• Title of publication: Variable Conformation of Benzophenone in a Series of Resorcinarene-Based Supramolecular Frameworks
• Authors of publication: Ma, Bao-Qing; Coppens, Philip
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1377
• a: 10.0723 ± 0.0002 Å
• b: 13.735 ± 0.0003 Å
• c: 17.3384 ± 0.0004 Å
• α: 75.975 ± 0.001°
• β: 79.797 ± 0.001°
• γ: 68.858 ± 0.001°
• Cell volume: 2159.81 ± 0.08 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No