Information card for entry 7106221

Structure parameters

• Formula: C30 H36 N4 O2
• Calculated formula: C30 H36 N4 O2
• SMILES: [nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C(=O)C)C)cc4)(C)C)cc3)(C(=O)C)C)cc1)(C)C
• Title of publication: Meso-diacylated calix[4]pyrrole: Structural diversities and enhanced binding towards dihydrogenphosphate ion
• Authors of publication: Sanjeev P. Mahanta; B. Sathish Kumar; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4496
• a: 11.3085 ± 0.0018 Å
• b: 19.412 ± 0.003 Å
• c: 23.713 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5205.5 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2978
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No