Information card for entry 2243600

Structure parameters

• Common name: calcium isobutyrate pentahydrate
• Chemical name: <i>catena</i>-Poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-\ κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium] 2-methylpropanoate dihydrate]
• Formula: C8 H24 Ca O9
• Calculated formula: C8 H24 Ca O9
• Title of publication: Crystal structures of <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium] 2-methylpropanoate dihydrate], <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')strontium] 2-methylpropanoate dihydrate] and <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')(calcium/strontium)] 2-methylpropanoate dihydrate]
• Authors of publication: Samolová, Erika; Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1684 - 1688
• a: 6.6662 ± 0.0002 Å
• b: 19.5903 ± 0.0007 Å
• c: 23.4286 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3059.61 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for significantly intense reflections: 2.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes