Information card for entry 7112413

Structure parameters

• Formula: C14 H16 O4 S2
• Calculated formula: C14 H16 O4 S2
• SMILES: s1c2sc(c(c2c(c1C(=O)OCC)C)C)C(=O)OCC
• Title of publication: Control of interpenetration in S-containing metal-organic frameworks for selective separation of transition metal ions.
• Authors of publication: Yang, Guang-Sheng; Lang, Zhong-Ling; Zang, Hong-Ying; Lan, Ya-Qian; He, Wen-Wen; Zhao, Xiao-Liang; Yan, Li-Kai; Wang, Xin-Long; Su, Zhong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1088 - 1090
• a: 7.542 ± 0.003 Å
• b: 8.464 ± 0.005 Å
• c: 13.006 ± 0.006 Å
• α: 102.844 ± 0.003°
• β: 100.097 ± 0.003°
• γ: 107.616 ± 0.004°
• Cell volume: 744.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108805
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No