Information card for entry 7037044

Structure parameters

• Formula: C53 H40 Cd2 N8 O12 S2
• Calculated formula: C53 H40 Cd2 N8 O12 S2
• Title of publication: Regulation of the pore size by shifting the coordination sites of ligands in two MOFs: enhancement of CO2 uptake and selective sensing of nitrobenzene.
• Authors of publication: Parshamoni, Srinivasulu; Telangae, Jyothi; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20926 - 20935
• a: 14.737 ± 0.002 Å
• b: 15.301 ± 0.002 Å
• c: 15.801 ± 0.002 Å
• α: 114.001 ± 0.009°
• β: 96.223 ± 0.01°
• γ: 116.157 ± 0.009°
• Cell volume: 2735.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1372
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No