Information card for entry 2211642

Structure parameters

• Chemical name: Heptaaquabis(4-formylbenzoateto-κO)barium(II)
• Formula: C16 H24 Ba O13
• Calculated formula: C16 H24 Ba O13
• SMILES: C(c1ccc(cc1)C(=O)[O-])=[O][Ba]([O]=Cc1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Heptaaquabis(4-formylbenzoato-κ<i>O</i>)barium(II)
• Authors of publication: Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3230 - m3232
• a: 6.4213 ± 0.0013 Å
• b: 23 ± 0.005 Å
• c: 7.407 ± 0.0015 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 1087.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes