Information card for entry 4129765

Structure parameters

• Formula: C15 H30 I N3
• Calculated formula: C15 H30 I N3
• SMILES: [I-].C1(=[N+](CC)CC)C(=C1N(CC)CC)N(CC)CC
• Title of publication: Cyclopropenium Cations Break the Rules of Attraction to Form Closely Bound Dimers.
• Authors of publication: Wallace, Andrew J.; Jayasinghe, Chaminda D.; Polson, Matthew I. J.; Curnow, Owen J.; Crittenden, Deborah L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15528 - 15532
• a: 18.4506 ± 0.0004 Å
• b: 10.6276 ± 0.0003 Å
• c: 19.3662 ± 0.0005 Å
• α: 90°
• β: 104.431 ± 0.003°
• γ: 90°
• Cell volume: 3677.62 ± 0.17 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0263
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No