Information card for entry 4509910

Structure parameters

• Formula: C20 H23 Br3 N4 O3
• Calculated formula: C20 H23 Br3 N4 O3
• SMILES: [Br-].[Br-].[Br-].c1(cc(nc(c2[nH+]cccc2)c1)c1[nH+]cccc1)c1cc[nH+]cc1.O.O.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: 8.6394 ± 0.0011 Å
• b: 25.895 ± 0.003 Å
• c: 12.1559 ± 0.0011 Å
• α: 90°
• β: 124.25 ± 0.006°
• γ: 90°
• Cell volume: 2247.9 ± 0.5 ų
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No