Information card for entry 4505776

Structure parameters

• Formula: C62 H56 N6 O8
• Calculated formula: C62 H56 N6 O8
• SMILES: c1(cc(c2cc1C(c1c(O)cc(c(C(c3c(cc(c(C(c4c(O)cc(c(C2C)c4)O)C)c3)O)O)C)c1)O)C)O)O.n1ccc(cc1)c1ccncc1.n1ccc(c2ccncc2)cc1.n1ccc(cc1)c1ccncc1
• Title of publication: Structural Variation and Supramolecular Isomerism in theC-Methylcalix[4]resorcinarene/Bipyridine System
• Authors of publication: Ma, Bao-Qing; Zhang, Yuegang; Coppens, Philip
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 7 - 13
• a: 9.806 ± 0.0006 Å
• b: 10.8427 ± 0.0006 Å
• c: 13.0429 ± 0.0008 Å
• α: 74.672 ± 0.002°
• β: 73.633 ± 0.002°
• γ: 89.016 ± 0.002°
• Cell volume: 1280.78 ± 0.13 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: 0.088
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No