Information card for entry 7153559

Structure parameters

• Formula: C30 H33 N4 O2
• Calculated formula: C30 H33 N4 O2
• SMILES: [nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C(=O)C)C)cc5)(C(=O)C)C)cc4)(C)C)cc3)(C)C
• Title of publication: 5,10-Diacylcalix[4]pyrroles: synthesis and anion binding studies.
• Authors of publication: Mahanta, Sanjeev P.; Panda, Pradeepta K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 278 - 285
• a: 10.3743 ± 0.0016 Å
• b: 12.098 ± 0.002 Å
• c: 11.1576 ± 0.0018 Å
• α: 90°
• β: 105.03 ± 0.017°
• γ: 90°
• Cell volume: 1352.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No