Information card for entry 7106218

Structure parameters

• Formula: C31 H38 Cl2 N4 O2
• Calculated formula: C31 H38 Cl2 N4 O2
• SMILES: c12C(c3[nH]c(C(c4ccc(C(c5ccc([nH]5)C(c(cc1)[nH]2)(C)C(=O)C)(C)C)[nH]4)(C)C(=O)C)cc3)(C)C.C(Cl)Cl
• 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: 10.2397 ± 0.0012 Å
• b: 12.4463 ± 0.0013 Å
• c: 24.466 ± 0.003 Å
• α: 90°
• β: 101.04 ± 0.013°
• γ: 90°
• Cell volume: 3060.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2934
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No