Information card for entry 4503002

Structure parameters

• Formula: C20 H28 Cl2 N2 O5
• Calculated formula: C20 H28 Cl2 N2 O5
• SMILES: [Cl-].[Cl-].OCc1ccc[n+](c1)Cc1ccc(cc1)C[n+]1cccc(c1)CO.O.O.O
• Title of publication: Hydrogen-Bonded One- and Two-Dimensional Hybrid Water-Chloride Motifs
• Authors of publication: Bisht, Kamal Kumar; Kathalikkattil, Amal Cherian; Suresh, Eringathodi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 556
• a: 11.0714 ± 0.0014 Å
• b: 15.225 ± 0.002 Å
• c: 13.2635 ± 0.0017 Å
• α: 90°
• β: 105.083 ± 0.002°
• γ: 90°
• Cell volume: 2158.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No