Information card for entry 7211672

Structure parameters

• Formula: C19 H17 Br2 N9 O S
• Calculated formula: C19 H17 Br2 N9 O S
• SMILES: Brc1ccc(cc1)N=Nc1[nH]cc[nH+]1.Brc1ccc(cc1)N=Nc1ncc[nH]1.[S-]C#N.O
• Title of publication: Aryl azo imidazoles assisted assembly of anion/anion‒water through salt formation
• Authors of publication: Pramanik, Avijit; Majumdar, Subhojit; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 250
• a: 12.1694 ± 0.0003 Å
• b: 13.9841 ± 0.0004 Å
• c: 14.3235 ± 0.0004 Å
• α: 90°
• β: 105.557 ± 0.002°
• γ: 90°
• Cell volume: 2348.24 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No