Information card for entry 4502765

Structure parameters

• Common name: FINISHSRKRK154PIC
• Formula: C78 H91 N5 O12
• Calculated formula: C78 H91 N5 O12
• SMILES: O(c1c2cc(cc1Cc1c(OCCCC)c(cc(c1)C(=O)O)Cc1cc(C(=O)O)cc(Cc3c(OCCCC)c(C2)cc(c3)C(=O)O)c1OCCCC)C(=O)O)CCCC.n1ccc(cc1)C.n1ccc(cc1)C.n1ccc(cc1)C.c1c(ccnc1)C.c1(ccncc1)C
• 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: 12.673 ± 0.0011 Å
• b: 12.7071 ± 0.0012 Å
• c: 23.05 ± 0.002 Å
• α: 94.607 ± 0.005°
• β: 90.904 ± 0.005°
• γ: 106.987 ± 0.004°
• Cell volume: 3535.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1553
• Residual factor for significantly intense reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.3534
• Weighted residual factors for all reflections included in the refinement: 0.3689
• 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