Information card for entry 1556808

Structure parameters

• Formula: C12 H14 Cl2 N2
• Calculated formula: C12 H14 Cl2 N2
• SMILES: [Cl-].[Cl-].[NH3+]c1ccc(cc1)c1ccc([NH3+])cc1
• 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: 6.5705 ± 0.0011 Å
• b: 7.6756 ± 0.0014 Å
• c: 12.6098 ± 0.0018 Å
• α: 85.165 ± 0.013°
• β: 76.785 ± 0.013°
• γ: 73.868 ± 0.016°
• Cell volume: 594.58 ± 0.18 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373.15 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: 0.0213
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No