Information card for entry 1520350

Structure parameters

• Formula: C13 H18 I N
• Calculated formula: C13 H18 I N
• SMILES: C1(C(c2c(cccc2)[N+]=1CC)(C)C)C.[I-]
• Title of publication: C13H18IN
• Authors of publication: Holliman, Peter J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1248
• a: 13.0523 ± 0.0002 Å
• b: 7.4206 ± 0.0001 Å
• c: 13.7092 ± 0.0002 Å
• α: 90°
• β: 94.027 ± 0.001°
• γ: 90°
• Cell volume: 1324.54 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0205
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No