Information card for entry 4001993

Structure parameters

• Formula: C16 H15 N4 O P
• Calculated formula: C16 H15 N4 O P
• SMILES: O=P(c1ccccc1)(Nc1cccnc1)Nc1cccnc1
• Title of publication: Anion Driven [CuIIL2]nFrameworks: Crystal Structures, Guest-Encapsulation, Dielectric, and Possible Ferroelectric Properties
• Authors of publication: Srivastava, Anant Kumar; Praveenkumar, B.; Mahawar, Indra Kumar; Divya, Pillutla; Shalini, S.; Boomishankar, Ramamoorthy
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 3811
• a: 10.3 ± 0.006 Å
• b: 6.107 ± 0.004 Å
• c: 22.774 ± 0.013 Å
• α: 90°
• β: 93.104 ± 0.012°
• γ: 90°
• Cell volume: 1430.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No