Information card for entry 1568221

Structure parameters

• Formula: C18 H20 N4 O4
• Calculated formula: C18 H20 N4 O4
• Title of publication: A folded π-system with supramolecularly oriented dipoles: single-component piezoelectric relaxor with NLO activity.
• Authors of publication: De, Soumi; Asthana, Deepak; Thirmal, Chinthakuntla; Keshri, Sudhir K.; Ghosh, Ram Krishna; Hundal, Geeta; Kumar, Raju; Singh, Satyendra; Chatterjee, Ratnamala; Mukhopadhyay, Pritam
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2547 - 2552
• a: 5.189 ± 0.005 Å
• b: 7.915 ± 0.004 Å
• c: 10.643 ± 0.003 Å
• α: 80.745 ± 0.013°
• β: 82.34 ± 0.04°
• γ: 88.94 ± 0.05°
• Cell volume: 427.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No