Information card for entry 2020443

Structure parameters

• Chemical name: Bis[μ-(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]bis{dimethanol[(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]calcium(II)} methanol hexasolvate
• Formula: C90 H128 Ca2 N12 O26 S4
• Calculated formula: C90 H128 Ca2 N12 O26 S4
• Title of publication: Crystal structure and bonding analysis of the first dinuclear calcium(II)‒proton-pump inhibitor (PPI) `butterfly molecule': a combined microcrystal synchrotron and DFT study
• Authors of publication: Cong, Hengjiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 326 - 336
• a: 32.1 ± 0.006 Å
• b: 10.56 ± 0.002 Å
• c: 15.8 ± 0.003 Å
• α: 90°
• β: 110.7 ± 0.03°
• γ: 90°
• Cell volume: 5010.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.79987 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes