Information card for entry 7219859

Structure parameters

• Common name: Form Ip
• Chemical name: p-iso-propylcalix[4]arene
• Formula: C40 H48 O4
• Calculated formula: C40 H48 O4
• SMILES: Oc1c2cc(cc1Cc1cc(C(C)C)cc(Cc3cc(cc(c3O)Cc3c(O)c(cc(c3)C(C)C)C2)C(C)C)c1O)C(C)C
• 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: 9.4324 ± 0.0011 Å
• b: 15.3488 ± 0.0018 Å
• c: 23.578 ± 0.003 Å
• α: 90°
• β: 98.751 ± 0.002°
• γ: 90°
• Cell volume: 3373.8 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No