Information card for entry 7214312

Structure parameters

• Formula: C32 H30 N2 O8
• Calculated formula: C32 H30 N2 O8
• SMILES: O(c1c2Cc3cccc(Cc4cc(N(=O)=O)cc(Cc5cccc(Cc1cc(N(=O)=O)c2)c5OC)c4OC)c3OC)C
• Title of publication: Simple dinitro substituted calix[4]arene forming a honeycomb-like architecture with hydrophobic channels
• Authors of publication: Gruber, Tobias; Eißmann, Frank; Gruner, Margit; Heinz, Luisa G.; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3730
• a: 39.4134 ± 0.0004 Å
• b: 39.4134 ± 0.0004 Å
• c: 10.4024 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13994.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No