Information card for entry 7213330

Structure parameters

• Chemical name: 11,23-bis((E)-(2-phenyl-1-ethenyl)- 25,26,27,28-tetrapropoxycalix[4]arene-5,17- dicarboxylic acid bis- 1,4-diaza[2,2,2]bicyclooctane salt
• Formula: C72 H87 N5 O8
• Calculated formula: C72 H87 N5 O8
• SMILES: [O-]C(=O)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCC)c5OCCC)/C=C/c1ccccc1)c4OCCC)C(=O)[O-])c3OCCC)/C=C/c1ccccc1.N#CC.N12CC[NH+](CC1)CC2.[NH+]12CCN(CC1)CC2
• Title of publication: Calix[4]arene-5,17-dicarboxylic acids and their interactions with aliphatic amines. Part 2. A crystal engineering approach
• Authors of publication: Krebs, Frederik C.; Jørgensen, Mikkel
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1935
• a: 13.062 ± 0.003 Å
• b: 13.325 ± 0.003 Å
• c: 20.365 ± 0.004 Å
• α: 96.75 ± 0.03°
• β: 93.04 ± 0.03°
• γ: 110.93 ± 0.03°
• Cell volume: 3270.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4304
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.3159
• Weighted residual factors for all reflections included in the refinement: 0.4616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No