Information card for entry 4003156

Structure parameters

• Formula: C16 H15 N4 O P
• Calculated formula: C16 H15 N4 O P
• SMILES: P(=O)(Nc1ncccc1)(Nc1ncccc1)c1ccccc1
• Title of publication: Potentially Ferroelectric {CuIIL2}n Based Two-Dimensional Framework Exhibiting High Polarization and Guest-Assisted Dielectric Anomaly
• Authors of publication: Srivastava, Anant Kumar; Divya, Pillutla; Praveenkumar, B.; Boomishankar, Ramamoorthy
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 5222
• a: 8.433 ± 0.003 Å
• b: 9.174 ± 0.004 Å
• c: 10.074 ± 0.004 Å
• α: 80.921 ± 0.007°
• β: 80.814 ± 0.007°
• γ: 89.836 ± 0.008°
• Cell volume: 759.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No