Information card for entry 1516353

Structure parameters

• Formula: C22 H27 Br2 N3 O4
• Calculated formula: C22 H27 Br2 N3 O4
• SMILES: [Br-].[Br-].c1cccc(c2cc(c3ccc(cc3)C)cc(c3cccc[nH+]3)n2)[nH+]1.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: 28.4117 ± 0.0008 Å
• b: 7.9256 ± 0.0002 Å
• c: 24.8399 ± 0.0007 Å
• α: 90°
• β: 124.153 ± 0.003°
• γ: 90°
• Cell volume: 4628.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No