Information card for entry 1520351

Structure parameters

• Formula: C12 H16 I N
• Calculated formula: C12 H16 I N
• SMILES: C1(C(c2c(cccc2)[N+]=1C)(C)C)C.[I-]
• Title of publication: C12H16IN
• 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: 1249
• a: 6.9529 ± 0.0001 Å
• b: 11.462 ± 0.0003 Å
• c: 15.7644 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.33 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No