Information card for entry 4502762

Structure parameters

• Common name: FINSRKRK784PIC
• Formula: C86 H97 N7 O12
• Calculated formula: C86 H97 N7 O12
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCC.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
• 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: 12.0802 ± 0.0017 Å
• b: 15.437 ± 0.002 Å
• c: 21.491 ± 0.003 Å
• α: 81.538 ± 0.006°
• β: 89.043 ± 0.007°
• γ: 80.534 ± 0.007°
• Cell volume: 3910 ± 0.9 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: 0.061
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No