Information card for entry 7015130

Structure parameters

• Formula: C6 H4 Cl4 Na2 O8 S2
• Calculated formula: C6 H4 Cl4 Na2 O8 S2
• SMILES: [Na+].O.[Na+].O.S(=O)(=O)([O-])c1c(Cl)c(Cl)c(S(=O)(=O)[O-])c(Cl)c1Cl
• Title of publication: para-Benzene disulfonic acid and its tetrachloro and tetrafluoro derivatives‒studies towards polyhalogenated metal-organic-frameworks with sulfo analogues of terephthalic acid.
• Authors of publication: Muesmann, Thomas W. T.; Zitzer, Christina; Mietrach, Andrea; Klüner, Thorsten; Christoffers, Jens; Wickleder, Mathias S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3128 - 3141
• a: 11.5673 ± 0.0016 Å
• b: 5.5847 ± 0.0005 Å
• c: 10.723 ± 0.0016 Å
• α: 90°
• β: 91.488 ± 0.017°
• γ: 90°
• Cell volume: 692.47 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No