Information card for entry 2202970

Structure parameters

• Common name: Calcium ferron trihydrate
• Chemical name: Diaquabis(μ-8-hydroxy-7-iodoquinoline-5-sulfonato)calcium(II) monohydrate
• Formula: C18 H16 Ca I2 N2 O11 S2
• Calculated formula: C18 H16 Ca I2 N2 O11 S2
• SMILES: Ic1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-].Ic1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-].[Ca+2].O.O.O
• Title of publication: Interplay of hydrogen bonding and coordination modes in diaquabis(8-hydroxy-7-iodoquinoline-5-sulfonato)calcium(II) monohydrate
• Authors of publication: Savarimuthu Francis; Packianathan Thomas Muthiah; Rychlewska, Urszula; Warżajtis, Beata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1160 - m1163
• a: 20.326 ± 0.004 Å
• b: 6.958 ± 0.001 Å
• c: 19.219 ± 0.004 Å
• α: 90°
• β: 117.19 ± 0.03°
• γ: 90°
• Cell volume: 2417.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No