Information card for entry 4509909

Structure parameters

• Formula: C20 H19 Br5 N4 O
• Calculated formula: C20 H19 Br5 N4 O
• SMILES: [Br-].[Br-].Br[Br-]Br.[nH+]1ccccc1c1nc(cc(c1)c1cc[nH+]cc1)c1cccc[nH+]1.O
• Title of publication: pH Dependent Formation of Unprecedented Water–Bromide Cluster in the Bromide Salts of PTP Assisted by Anion−π Interactions: Synthesis, Structure, and DFT Study
• Authors of publication: Manna, Prankrishna; Seth, Saikat Kumar; Bauzá, Antonio; Mitra, Monojit; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 747
• a: 7.791 ± 0.002 Å
• b: 9.064 ± 0.002 Å
• c: 16.531 ± 0.005 Å
• α: 86.551 ± 0.007°
• β: 85.974 ± 0.007°
• γ: 78.416 ± 0.008°
• Cell volume: 1139.5 ± 0.5 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: 0.0751
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No