Information card for entry 7716818

Structure parameters

• Formula: C88 H80 Cl4 N16 O18 Zn2
• Calculated formula: C88 H80 Cl4 N16 O18 Zn2
• Title of publication: Selective Sensing of Picric Acid using a Zn(II)-metallacycle: Experimental and Theoretical Validation of Sensing Mechanism and Quantitative Analysis of Sensitivity in Contact Mode Detection
• Authors of publication: Jaswal, Vishakha; Pachisia, Sanya; Chaudhary, Jagrity; Rangan, Krishnan; Sarkar, Madhushree
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 17.24 ± 0.0003 Å
• b: 11.9521 ± 0.0002 Å
• c: 21.5421 ± 0.0004 Å
• α: 90°
• β: 98.188 ± 0.002°
• γ: 90°
• Cell volume: 4393.59 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No