Information card for entry 7103004

Structure parameters

• Common name: cadmium bct
• Formula: C6 H6 Cd N2 O5 S3
• Calculated formula: C6 H6 Cd N2 O5 S3
• Title of publication: Single-crystal-to-single-crystal transformation involving release of bridging water molecules and conversion of chain helicity in a chiral three-dimensional metal-organic framework.
• Authors of publication: Xue, Dong-Xu; Zhang, Wei-Xiong; Chen, Xiao-Ming; Wang, He-Zhou
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1551 - 1553
• a: 5.1461 ± 0.0006 Å
• b: 10.1964 ± 0.0012 Å
• c: 20.941 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0137
• Residual factor for significantly intense reflections: 0.0136
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No