Information card for entry 1549023

Structure parameters

• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C1\NC(=O)c2c1cc(N(C)C)cc2
• Title of publication: Developing the structure-property relationship to design solid state multi-stimuli responsive materials and their potential applications in different fields.
• Authors of publication: Roy, Bibhisan; Reddy, Mallu Chenna; Hazra, Partha
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 3592 - 3606
• a: 8.172 ± 0.003 Å
• b: 9.666 ± 0.003 Å
• c: 20.305 ± 0.007 Å
• α: 90°
• β: 99.512 ± 0.011°
• γ: 90°
• Cell volume: 1581.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No