Information card for entry 1549021

Structure parameters

• Formula: C15 H11 N O3 S
• Calculated formula: C15 H11 N O3 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C1\NC(=O)c2c1cccc2
• 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: 7.089 ± 0.008 Å
• b: 7.256 ± 0.008 Å
• c: 13.569 ± 0.015 Å
• α: 85.46 ± 0.03°
• β: 77.9 ± 0.03°
• γ: 70.37 ± 0.03°
• Cell volume: 642.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No