Information card for entry 4114215

Structure parameters

• Formula: C12 H24 I N3
• Calculated formula: C12 H24 I N3
• SMILES: [I-].N12CCC[NH2+]CCCN(CCC1)CCC2
• 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: 13.867 ± 0.011 Å
• b: 13.898 ± 0.012 Å
• c: 11.504 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2217 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No