Information card for entry 2016193

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(2-nitrobenzyl)propane-1,3-diammonium dichloride monohydrate
• Formula: C17 H24 Cl2 N4 O5
• Calculated formula: C17 H24 Cl2 N4 O5
• SMILES: [Cl-].[Cl-].O=N(=O)c1ccccc1C[NH2+]CCC[NH2+]Cc1ccccc1N(=O)=O.O
• Title of publication: Acyclic Schiff base salts derived from 1,3-diaminopropane and 1,3-diamino-2-hydroxypropane
• Authors of publication: Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Nájera, Blanca; Elizondo, Perla
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o597 - o599
• a: 8.63 ± 0.003 Å
• b: 11.449 ± 0.004 Å
• c: 11.629 ± 0.004 Å
• α: 116.353 ± 0.017°
• β: 92.09 ± 0.02°
• γ: 98.82 ± 0.02°
• Cell volume: 1010.3 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes