Information card for entry 7206500

Structure parameters

• Formula: C18 H16 N2 O9 Pb S
• Calculated formula: C18 H16 N2 O9 Pb S
• SMILES: [Pb]12(OC(=O)c3c(S(=O)(O1)=O)cc(C(=O)O)cc3)[n]1ccccc1c1[n]2cccc1.O.O
• Title of publication: Structural analyses and luminescent properties of a series of lead(ii) metal‒organic frameworks based on 2-sulfoterephthalate
• Authors of publication: Ren, Yi-Xia; Zheng, Xiang-Jun; Jin, Lin-Pei
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5915
• a: 7.316 ± 0.0014 Å
• b: 10.8418 ± 0.0014 Å
• c: 12.355 ± 0.003 Å
• α: 80.397 ± 0.003°
• β: 87.938 ± 0.002°
• γ: 83.928 ± 0.002°
• Cell volume: 960.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No