Information card for entry 2014091

Structure parameters

• Chemical name: Bis(μ-2-sulfobenzenecarboxylato)bis[(1,10-phenanthroline)lead(II)] dihydrate
• Formula: C38 H28 N4 O12 Pb2 S2
• Calculated formula: C19 H14 N2 O6 Pb S
• SMILES: [Pb]1234([n]5cccc6ccc7ccc[n]1c7c56)OS(=O)(=O)c1c(cccc1)C(=[O]1)[O]2[Pb]125([n]1cccc6ccc7ccc[n]2c7c16)OS(=O)(=O)c1c(cccc1)C(=[O]3)[O]45.O.O
• Title of publication: Bis(μ-2-sulfonatobenzoato)bis[(1,10-phenanthroline)lead(II)] dihydrate
• Authors of publication: Li, Xin-Hua; Yang, Sai-Zhen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m423 - m425
• a: 7.3232 ± 0.0007 Å
• b: 10.8613 ± 0.001 Å
• c: 12.0558 ± 0.0011 Å
• α: 97.28 ± 0.001°
• β: 100.32 ± 0.002°
• γ: 91.15 ± 0.001°
• Cell volume: 934.9 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes