Information card for entry 4505002

Structure parameters

• Chemical name: 2,6-diaminopyridinium 4-nitrophenolate . 4-nitrophenol ?
• Formula: C17 H17 N5 O6
• Calculated formula: C17 H17 N5 O6
• Title of publication: SHG Active Salts of 4-Nitrophenolate with H-Bonded Helical Formations: Structure-Directing Role ofortho-Aminopyridines
• Authors of publication: Prakash, M. Jaya; Radhakrishnan, T. P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 721
• a: 13.6129 ± 0.0014 Å
• b: 10.9042 ± 0.0011 Å
• c: 12.0323 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No