Information card for entry 7110146

Structure parameters

• Formula: C24 H21 N3 S2
• Calculated formula: C24 H21 N3 S2
• SMILES: n1ccccc1CN(Cc1ncccc1)C(=S)SCc1ccc2ccccc2c1
• Title of publication: Altered selectivity of a dipicolylamine based metal ion receptor
• Authors of publication: Joydev Hatai; Subhajit Bandyopadhyay
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 64
• a: 6.2365 ± 0.0019 Å
• b: 8.196 ± 0.003 Å
• c: 20.593 ± 0.007 Å
• α: 90°
• β: 92.844 ± 0.009°
• γ: 90°
• Cell volume: 1051.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No