Information card for entry 7024307

Structure parameters

• Chemical name: oxonium chloride compound with hydrogen (1,3-benzothiazol-3-ium-2-ylamino)(phosphono)methylphosphonate (1:1) 1.3 hydrate
• Formula: C8 H15.6 Cl N2 O8.3 P2 S
• Calculated formula: C8 H11.418 Cl N2 O8.326 P2 S
• 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: 7.231 ± 0.002 Å
• b: 16.087 ± 0.003 Å
• c: 13.728 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No