Information card for entry 1549020

Structure parameters

• Formula: C27 H20 N2 O3 S
• Calculated formula: C27 H20 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C/1NC(=O)c2c1cc(N(c1ccccc1)c1ccccc1)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: 12.6727 ± 0.0018 Å
• b: 15.398 ± 0.003 Å
• c: 11.9061 ± 0.0015 Å
• α: 90°
• β: 110.633 ± 0.006°
• γ: 90°
• Cell volume: 2174.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No