Information card for entry 1556817

Structure parameters

• Formula: C14 H24 Cl2 N2 O2
• Calculated formula: C14 H24 Cl2 N2 O2
• SMILES: [Cl-].[Cl-].[OH2][H][OH2].N(c1cccc2cccc([NH+](C)C)c12)(C)C
• Title of publication: Yes, one can obtain better quality structures from routine X-ray data collection.
• Authors of publication: Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: Pt 1
• Pages of publication: 61 - 70
• a: 10.085 ± 0.001 Å
• b: 9.811 ± 0.001 Å
• c: 17.915 ± 0.001 Å
• α: 90°
• β: 101.639 ± 0.001°
• γ: 90°
• Cell volume: 1736.1 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No