Information card for entry 4501945

Structure parameters

• Common name: C-Propylresorcinarene complex with methanol
• Formula: C45 H68 O13
• Calculated formula: C45 H68 O13
• SMILES: Oc1c2cc(c(O)c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C2CCC)CCC)CCC)CCC.OC.OC.OC.OC.OC
• Title of publication: Serendipity in the Crystallization of a Series of C-Alkylcalix[4]resorcinarenes from Alcoholic Solvents
• Authors of publication: Momose, Aaron Alexander; Bosch, Eric
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4043
• a: 11.3939 ± 0.0014 Å
• b: 12.9275 ± 0.0016 Å
• c: 15.898 ± 0.002 Å
• α: 81.15 ± 0.002°
• β: 79.891 ± 0.002°
• γ: 79.71 ± 0.002°
• Cell volume: 2250 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No