Information card for entry 4502758

Structure parameters

• Common name: FINISHNK734PIC
• Formula: C72 H74 N6 O12
• Calculated formula: C72 H74 N6 O12
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc(c1OC)Cc1cc(cc(c1OC)C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C.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: 14.0676 ± 0.0008 Å
• b: 15.4153 ± 0.0009 Å
• c: 16.5488 ± 0.001 Å
• α: 75.932 ± 0.003°
• β: 67.906 ± 0.002°
• γ: 82.713 ± 0.003°
• Cell volume: 3223 ± 0.3 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: 0.0542
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No