Information card for entry 7018652

Structure parameters

• Formula: C5 H18 Cl3 N3 O
• Calculated formula: C5 H18 Cl3 N3 O
• SMILES: [Cl-].[Cl-].[Cl-].C(C[NH3+])(C[NH3+])(C[NH3+])CO
• Title of publication: Chelation-controlled molecular morphology: aminal to imine rearrangements.
• Authors of publication: Clegg, Jack K.; Harrowfield, Jack; Kim, Yang; Lee, Young Hoon; Lehn, Jean-Marie; Lim, Woo Taik; Thuéry, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4335 - 4357
• a: 9.462 ± 0.0019 Å
• b: 12.156 ± 0.002 Å
• c: 18.508 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.76999 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No