Information card for entry 2311098

Structure parameters

• Common name: tri-(o-Chloroanilinium Nitrate
• Chemical name: tri-(o-Chloroanilinium Nitrate
• Formula: C6 H7 Cl N2 O3
• Calculated formula: C6 H7 Cl N2 O3
• SMILES: Clc1c([NH3+])cccc1.O=N(=O)[O-]
• Title of publication: Nonlinear optical organic‒inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(<i>o</i>-chloroanilinium nitrate)
• Authors of publication: Athmani, Hamza; Kijatkin, Christian; Benali-Cherif, Rim; Pillet, Sébastien; Schaniel, Dominik; Imlau, Mirco; Benali-Cherif, Nourredine; Bendeif, El-Eulmi
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 107 - 114
• a: 16.8015 ± 0.0005 Å
• b: 6.5945 ± 0.0002 Å
• c: 22.4243 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2484.56 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes