Information card for entry 7151556

Structure parameters

• Formula: C46.5 H59.75 N1.25 O4
• Calculated formula: C46.486 H59.729 N1.243 O4
• 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: 26.365 ± 0.001 Å
• b: 12.614 ± 0.001 Å
• c: 12.585 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4185.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No