Information card for entry 7205422

Structure parameters

• Formula: C37 H39 N O11
• Calculated formula: C37 H39 N O11
• SMILES: [NH+](CCOc1ccc(cc1)C)(CCOc1ccc(cc1)C)CCOc1ccc(C)cc1.c1(c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O)C(=O)O
• Title of publication: Anion specificity induced conformational changes in cresol-based tripodal podands controlled by weak interactions: structural and Hirshfeld surface analysis
• Authors of publication: Dey, Sandeep Kumar; Pramanik, Avijit; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1664
• a: 13.4682 ± 0.0013 Å
• b: 13.6433 ± 0.0013 Å
• c: 20.291 ± 0.002 Å
• α: 90°
• β: 104.935 ± 0.003°
• γ: 90°
• Cell volume: 3602.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0982
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No