Information card for entry 4003153

Structure parameters

• Formula: C16 H17 N4 O2 P
• Calculated formula: C16 H17 N4 O2 P
• SMILES: P(=O)(Nc1ccncc1)(Nc1ccncc1)c1ccccc1.O
• 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: 19.594 ± 0.01 Å
• b: 8.739 ± 0.004 Å
• c: 18.853 ± 0.01 Å
• α: 90°
• β: 99.234 ± 0.009°
• γ: 90°
• Cell volume: 3186 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No