Information card for entry 7215312

Structure parameters

• Formula: C5 H7 N O6 P2
• Calculated formula: C5 H7 N O6 P2
• SMILES: P(=O)(O)(O)c1c[nH+]cc(P(=O)([O-])O)c1
• Title of publication: Design, synthesis and noncentrosymmetric solid state organization of three novel pyridylphosphonic acids
• Authors of publication: Zon, Jerzy; Videnova-Adrabinska, Veneta; Janczak, Jan; Wilk, Magdalena; Samoc, Anna; Gancarz, Roman; Samoc, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3474
• a: 7.0495 ± 0.0014 Å
• b: 10.49 ± 0.002 Å
• c: 10.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 799.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No