Information card for entry 1516352

Structure parameters

• Formula: C22 H27 Cl2 N3 O4
• Calculated formula: C22 H27 Cl2 N3 O4
• SMILES: Cc1ccc(cc1)c1cc(c2cccc[nH+]2)nc(c1)c1cccc[nH+]1.[Cl-].[Cl-].O.O.O.O
• Title of publication: Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.
• Authors of publication: Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 30
• Pages of publication: 8626 - 8634
• a: 7.9275 ± 0.0004 Å
• b: 11.4889 ± 0.0006 Å
• c: 13.693 ± 0.0007 Å
• α: 71.003 ± 0.001°
• β: 73.267 ± 0.001°
• γ: 82.75 ± 0.001°
• Cell volume: 1128.55 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No