Information card for entry 7105461

Structure parameters

• Formula: C19 H16 N6 S
• Calculated formula: C19 H16 N6 S
• SMILES: c1[nH]c2ccccc2c1C=NNC(=S)N/N=C/c1c[nH]c2ccccc12
• Title of publication: Visible and near-infrared sensing of fluoride by indole conjugated urea/thiourea ligands.
• Authors of publication: Bose, Purnandhu; Ghosh, Pradyut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 2962 - 2964
• a: 15.3835 ± 0.0016 Å
• b: 11.4337 ± 0.0012 Å
• c: 19.997 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No