Information card for entry 7106219

Structure parameters

• Formula: C30 H38 N4 O3
• Calculated formula: C30 H38 N4 O3
• SMILES: c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(C)C)[nH]4)(C)C(=O)C)(C)C)[nH]3)(C)C(=O)C.O
• 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: 10.309 ± 0.007 Å
• b: 13.246 ± 0.009 Å
• c: 11.386 ± 0.008 Å
• α: 90°
• β: 113.54 ± 0.011°
• γ: 90°
• Cell volume: 1425.4 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No