Information card for entry 2010329

Structure parameters

• Formula: C66 H78 N6 O12
• Calculated formula: C66 H78 N6 O12
• SMILES: COC(=O)CN1Cc2ccc(cc2)CN(CC(=O)OC)Cc2ccc(cc2)CN(Cc2ccc(cc2)CN(Cc2ccc(CN(Cc3ccc(CN(Cc4ccc(C1)cc4)CC(OC)=O)cc3)CC(=O)OC)cc2)CC(=O)OC)CC(OC)=O
• Title of publication: Tetraaza[3.3.3.3]- and hexaaza[3.3.3.3.3.3]paracyclophane derivatives
• Authors of publication: Tinant, Bernard; Declercq, Jean-Paul; Lepropre, Guy; Fastrez, Jacques
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1982 - 1985
• a: 18.075 ± 0.003 Å
• b: 17.946 ± 0.002 Å
• c: 9.658 ± 0.002 Å
• α: 90°
• β: 90.04 ± 0.01°
• γ: 90°
• Cell volume: 3132.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.1629
• Weighted residual factors for significantly intense reflections: 0.1512
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.245
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No