Information card for entry 1100464

Structure parameters

• Formula: C10 H12 I N3
• Calculated formula: C10 H12 I N3
• SMILES: [I-].n1(n[n+](cc1)C)Cc1ccccc1
• Title of publication: Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison with Structurally Related Carbenes
• Authors of publication: Boche, Gernot; Andrews, Phil; Harms, Klaus; Marsch, Michael; Rangappa, Kanchugarakoppal S.; Schimeczek, Michael; Willeke, Christoph
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 4925 - 4930
• a: 26.993 ± 0.004 Å
• b: 5.599 ± 0.001 Å
• c: 15.917 ± 0.002 Å
• α: 90°
• β: 105.44 ± 0.01°
• γ: 90°
• Cell volume: 2318.78 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for all reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0485
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No