Information card for entry 7219857

Structure parameters

• Common name: form IIIp
• Chemical name: p-iso-propylcalix[4]arene
• Formula: C40 H48 O4
• Calculated formula: C40 H48 O4
• Title of publication: Concomitant polymorphs of p-iso-propylcalix[4]arene
• Authors of publication: Smith, Vincent J.; Marais, Charl G.; Suwińska, Kinga; Lipkowski, Janusz; Szumna, Agnieszka; Esterhuysen, Catharine; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5129
• a: 17.6812 ± 0.0015 Å
• b: 9.5252 ± 0.0008 Å
• c: 19.9837 ± 0.0017 Å
• α: 90°
• β: 98.363 ± 0.002°
• γ: 90°
• Cell volume: 3329.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No