Information card for entry 2212575

Structure parameters

• Chemical name: Diaquabis(3-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ^2^N,N')barium(II)
• Formula: C38 H30 Ba N4 O8
• Calculated formula: C38 H30 Ba N4 O8
• SMILES: [Ba]12(OC(=O)c3cc(O)ccc3)(OC(=O)c3cc(O)ccc3)([OH2])([OH2])([n]3c4c(ccc3)ccc3ccc[n]1c43)[n]1c3c(ccc1)ccc1ccc[n]2c31
• Title of publication: Diaquabis(3-hydroxybenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')barium(II)
• Authors of publication: Liu, Ji-Wei; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m808 - m809
• a: 13.5596 ± 0.0002 Å
• b: 20.7303 ± 0.0003 Å
• c: 23.8169 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6694.8 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes