Information card for entry 4000459

Structure parameters

• Formula: C10 H8 N2 S
• Calculated formula: C10 H8 N2 S
• SMILES: n1ccc(cc1)Sc1ccncc1
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 5.628 ± 0.0011 Å
• b: 8.359 ± 0.0017 Å
• c: 10.3 ± 0.002 Å
• α: 104.65 ± 0.03°
• β: 105.3 ± 0.03°
• γ: 98.33 ± 0.03°
• Cell volume: 440.39 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No