Information card for entry 4129766

Structure parameters

• Formula: C12 H24 Cl N3
• Calculated formula: C12 H24 Cl N3
• SMILES: [Cl-].N(C1=C(N(CC)C)C1=[N+](CC)C)(C)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: 8.8521 ± 0.0003 Å
• b: 9.8476 ± 0.0003 Å
• c: 9.8497 ± 0.0005 Å
• α: 60.102 ± 0.004°
• β: 69.491 ± 0.004°
• γ: 80.061 ± 0.003°
• Cell volume: 697.17 ± 0.06 ų
• Cell temperature: 120.02 ± 0.1 K
• Ambient diffraction temperature: 120.02 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No