Information card for entry 4023859

Structure parameters

• Formula: C48 H80 Cl6 N6 O9
• Calculated formula: C48 H80 Cl6 N6 O9
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].c1(c2c(c3c(c1C[NH2+]Cc1cccc(c1)C[NH2+]Cc1c(c(c(c(c1C)C[NH2+]Cc1cccc(C[NH2+]C2)c1)C)C[NH2+]Cc1cccc(c1)C[NH2+]C3)C)C)C)C.O.O.O.O.O.O.O.O.O
• 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: 17.3385 ± 0.0007 Å
• b: 16.902 ± 0.0007 Å
• c: 18.501 ± 0.0008 Å
• α: 90°
• β: 93.732 ± 0.002°
• γ: 90°
• Cell volume: 5410.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No