Information card for entry 7151558

Structure parameters

• Formula: C51 H70 O5
• Calculated formula: C51 H70 O5
• SMILES: Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC)c(cc(c1)C(C)(C)C)C2.CC(=O)C
• Title of publication: Factors influencing solvent adduct formation by calixarenes in the solid state.
• Authors of publication: Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 387 - 396
• a: 12.439 ± 0.003 Å
• b: 13.78 ± 0.003 Å
• c: 14.061 ± 0.003 Å
• α: 78.082 ± 0.004°
• β: 88.428 ± 0.004°
• γ: 76.002 ± 0.004°
• Cell volume: 2287.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.142
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections: 1.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No