Information card for entry 7024306

Structure parameters

• Chemical name: hydrogen phosphono(1,3-thiazol-3-ium-2-ylamino)methylphosphonate
• Formula: C4 H8 N2 O6 P2 S
• Calculated formula: C4 H8 N2 O6 P2 S
• SMILES: s1c(NC(P(=O)([O-])O)P(=O)(O)O)[nH+]cc1
• Title of publication: Specificity of the zinc(II), magnesium(II) and calcium(II) complexation by (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related 1,3-(thiazol-2-yl) and 1,3-(benzothiazol-2-yl) derivatives.
• Authors of publication: Matczak-Jon, Ewa; Kowalik-Jankowska, Teresa; Slepokura, Katarzyna; Kafarski, Paweł; Rajewska, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 1207 - 1221
• a: 7.354 ± 0.002 Å
• b: 9.51 ± 0.003 Å
• c: 13.547 ± 0.004 Å
• α: 90°
• β: 91.64 ± 0.02°
• γ: 90°
• Cell volume: 947 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No