Information card for entry 7048551

Structure parameters

• Formula: C14 H8 Cu N4 O4 S
• Calculated formula: C14 H8 Cu N4 O4 S
• 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: 11.018 ± 0.0012 Å
• b: 11.018 ± 0.0012 Å
• c: 21.837 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2295.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No