Information card for entry 1557779

Structure parameters

• Common name: 7,23-dibenzy1-3,11,19,27-tetraoxo- 1,4,7,10,13,17,20,23,26,29-decaazatricyclo[27.3.2.213'17]hexatriacontane
• Formula: C40 H62 N10 O4
• Calculated formula: C40 H62 N10 O4
• SMILES: C1CCN2CCN1CC(=O)NCCN(CCNC(=O)CN1CCCN(CC(=O)NCCN(CCNC(=O)C2)Cc2ccccc2)CC1)Cc1ccccc1
• Title of publication: Synthesis and Crystal Structure of a Macrotricyclic Chelating Agent
• Authors of publication: Aasen, Arne Jorgen; Groth, Per; Carvalho, Joan F.; Varadarajan, John; Klaveness, Jo
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 133 - 137
• a: 8.352 ± 0.002 Å
• b: 10.195 ± 0.002 Å
• c: 12.064 ± 0.003 Å
• α: 94.44 ± 0.02°
• β: 100.84 ± 0.02°
• γ: 94.26 ± 0.02°
• Cell volume: 1001.7 ± 0.4 ų
• 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 significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0472
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No