Information card for entry 7048550

Structure parameters

• Formula: C56 H58 Cd4 N16 O29 S4
• Calculated formula: C56 H58 Cd4 N16 O29 S4
• Title of publication: A rational design and green synthesis of 3D metal organic frameworks containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural diversity, CO₂ sorption and selective sensing of 2,4,6-TNP in water.
• Authors of publication: Gogia, Alisha; Mandal, Sanjay K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 7
• Pages of publication: 2388 - 2398
• a: 19.3201 ± 0.0005 Å
• b: 13.2499 ± 0.0003 Å
• c: 13.8392 ± 0.0004 Å
• α: 90°
• β: 97.12 ± 0.001°
• γ: 90°
• Cell volume: 3515.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No