Information card for entry 7220791

Structure parameters

• Formula: C6 H8 N Na O5
• Calculated formula: C6 H8 N Na O5
• SMILES: c1c(ccc(c1)N(=O)=O)[O-].[Na+].O.O
• Title of publication: Structural, electrical, ferroelectric and mechanical properties with Hirshfeld surface analysis of novel NLO semiorganic sodium p-nitrophenolate dihydrate piezoelectric single crystal
• Authors of publication: Kumar, Binay; Dalal, Jyoti; Sinha, Nidhi; Yadav, Harsh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.8849 ± 0.0006 Å
• b: 19.6618 ± 0.0016 Å
• c: 6.4413 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 871.96 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No