Information card for entry 4023861

Structure parameters

• Formula: C54 H72 N6 O2
• Calculated formula: C54 H72 N6 O2
• SMILES: c1(c2c(c3c(c1CNCc1cccc(c1)CNCc1c(c(c(c(CNCc4cccc(CNC2)c4)c1C)C)CNCc1cccc(c1)CNC3)C)C)C)C.CC(=O)C.CC(=O)C
• Title of publication: A New Hexaaza Bicyclic Cyclophane with Dual Binding Sites
• Authors of publication: M. Arunachalam; I. Ravikumar; Pradyut Ghosh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9144 - 9147
• a: 15.395 ± 0.004 Å
• b: 16.012 ± 0.004 Å
• c: 20.202 ± 0.005 Å
• α: 90°
• β: 102.086 ± 0.004°
• γ: 90°
• Cell volume: 4870 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No