Information card for entry 7151555

Structure parameters

• Formula: C50 H60 O4
• Calculated formula: C50 H60 O4
• SMILES: Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC#C)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC#C)c(cc(c1)C(C)(C)C)C2
• 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: 12.307 ± 0.001 Å
• b: 31.192 ± 0.003 Å
• c: 12.43 ± 0.001 Å
• α: 90°
• β: 112.518 ± 0.001°
• γ: 90°
• Cell volume: 4407.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No