Information card for entry 7106220

Structure parameters

• Formula: C30 H36 N4 O2
• Calculated formula: C30 H36 N4 O2
• SMILES: c12C(c3[nH]c(C(c4ccc(C(c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C)C(=O)C)[nH]4)(C)C)cc3)(C(=O)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: 21.356 ± 0.0019 Å
• b: 21.356 ± 0.0019 Å
• c: 11.329 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5166.9 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No