Information card for entry 4501281

Structure parameters

• Common name: Cu-Sulphoisophthalate
• Formula: C20 H12 Cu6 N0 O22 S2
• Calculated formula: C20 H12 Cu6 O22 S2
• Title of publication: Usefulness of in Situ Single Crystal to Single Crystal Transformation (SCSC) Studies in Understanding the Temperature-Dependent Dimensionality Cross-over and Structural Reorganization in Copper-Containing Metal‒Organic Frameworks (MOFs)
• Authors of publication: Sarma, Debajit; Natarajan, Srinivasan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5415
• a: 8.5224 ± 0.0007 Å
• b: 10.6036 ± 0.0009 Å
• c: 18.3452 ± 0.0014 Å
• α: 103.901 ± 0.007°
• β: 92.165 ± 0.006°
• γ: 111.942 ± 0.007°
• Cell volume: 1477.6 ± 0.2 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 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: 0.1845
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No