Information card for entry 4507001

Structure parameters

• Formula: C17 H20 Cl2 N2 O4
• Calculated formula: C17 H20 Cl2 N2 O4
• SMILES: C(=O)([O-])c1cc(Cl)ccc1.C(=O)([O-])c1cc(Cl)ccc1.[NH3+]CCC[NH3+]
• Title of publication: Supramolecular Synthon Transferability and Gelation by Diprimary Ammonium Monocarboxylate Salts
• Authors of publication: Das, Uttam Kumar; Puranik, Vedavati G.; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5864
• a: 31.0773 ± 0.0016 Å
• b: 8.6307 ± 0.0004 Å
• c: 13.9773 ± 0.0008 Å
• α: 90°
• β: 92.585 ± 0.003°
• γ: 90°
• Cell volume: 3745.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No