Information card for entry 2010328

Structure parameters

• Formula: C44 H52 N4 O8
• Calculated formula: C44 H52 N4 O8
• SMILES: N1(Cc2ccc(cc2)CN(Cc2ccc(cc2)CN(Cc2ccc(cc2)CN(Cc2ccc(cc2)C1)CC(=O)OC)CC(=O)OC)CC(=O)OC)CC(=O)OC
• 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: 14.663 ± 0.001 Å
• b: 10.109 ± 0.001 Å
• c: 14.837 ± 0.001 Å
• α: 80.76 ± 0.01°
• β: 81.71 ± 0.01°
• γ: 80.71 ± 0.01°
• Cell volume: 2126.4 ± 0.3 ų
• Cell temperature: 293 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections: 0.2215
• Weighted residual factors for significantly intense reflections: 0.2002
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.255
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No