Information card for entry 4502766

Structure parameters

• Common name: FINISHRK962EtPy
• Formula: C69 H83 N3 O12
• Calculated formula: C69 H83 N3 O12
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OCCCC)Cc1cc(cc(c1OCCCC)Cc1cc(cc(c1OCCCC)C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCCC.n1ccccc1CC.n1ccccc1CC.n1ccccc1CC
• Title of publication: Pyridine Directed Assembly of Tetra-O-Alkylp-Carboxylatocalix[4]arenes
• Authors of publication: Kennedy, Stuart; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 679
• a: 13.0233 ± 0.0012 Å
• b: 14.8013 ± 0.0014 Å
• c: 18.4301 ± 0.0018 Å
• α: 69.357 ± 0.002°
• β: 80.651 ± 0.002°
• γ: 70.56 ± 0.002°
• Cell volume: 3130.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No