Information card for entry 4114214

Structure parameters

• Formula: C14 H28 I N3
• Calculated formula: C14 H28 I N3
• SMILES: [I-].[NH+]12CCCN(CC(=C)C1)CCCN(CCC2)C
• Title of publication: Syntheses, Conformations, and Basicities of Bicyclic Triamines
• Authors of publication: Thomas W. Bell; Heung-Jin Choi; William Harte; Michael G. B. Drew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12196 - 12210
• a: 8.145 ± 0.009 Å
• b: 13.984 ± 0.012 Å
• c: 15.698 ± 0.014 Å
• α: 90°
• β: 110 ± 0.01°
• γ: 90°
• Cell volume: 1680 ± 3 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: 0.175
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No