Information card for entry 4505777

Structure parameters

• Formula: C52 H52 N4 O10
• Calculated formula: C52 H52 N4 O10
• SMILES: Oc1cc(O)c2cc1C(c1c(O)cc(O)c(C(c3c(O)cc(O)c(C(c4c(O)cc(O)c(C2C)c4)C)c3)C)c1)C.O.O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)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: 13.0965 ± 0.0011 Å
• b: 13.8019 ± 0.0013 Å
• c: 13.9915 ± 0.0012 Å
• α: 63.41 ± 0.002°
• β: 84.946 ± 0.004°
• γ: 75.216 ± 0.003°
• Cell volume: 2185.7 ± 0.3 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: 0.0635
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No