Information card for entry 4517445

Structure parameters

• Formula: C53 H36 Cd2 N4 O16 S2
• Calculated formula: C53 H36 Cd2 N4 O16 S2
• Title of publication: Polar Sulfone-functionalised Oxygen-rich Metal Organic Frameworks for Highly Selective CO2 Capture and Sensitive Detection of Acetylacetone at ppb Level.
• Authors of publication: Chakraborty, Gouri; Das, Prasenjit; Mandal, Sanjay K.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 15.1979 ± 0.0009 Å
• b: 29.42 ± 0.0018 Å
• c: 32.182 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14389.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1082
• 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