Information card for entry 7015131

Structure parameters

• Formula: C6 H12 Cu F4 O12 S2
• Calculated formula: C6 H12 Cu F4 O12 S2
• SMILES: c1(c(F)c(c(c(c1F)F)S(=O)(=O)[O-])F)S(=O)(=O)[O-].[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2]
• 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: 5.1045 ± 0.0002 Å
• b: 7.4468 ± 0.0003 Å
• c: 10.7777 ± 0.0004 Å
• α: 85.627 ± 0.002°
• β: 77.449 ± 0.002°
• γ: 76.015 ± 0.002°
• Cell volume: 387.92 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No