Information card for entry 7133669

Structure parameters

• Formula: C42 H28 N2 Ni O4 S4
• Calculated formula: C42 H28 N2 Ni O4 S4
• Title of publication: Direct observation of arene⋯sulphur dioxide interaction: role of metal ions in electronic modulation for binding and activation.
• Authors of publication: Singh, Sandhya; Dinesh, Shruthi; Yadav, Archana; Raje, Sakthi; Butcher, Ray J.; Sundararajan, Mahesh; Angamuthu, Raja
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 79
• Pages of publication: 11104 - 11107
• a: 11.0523 ± 0.0003 Å
• b: 19.6399 ± 0.0006 Å
• c: 16.1066 ± 0.0005 Å
• α: 90°
• β: 100.267 ± 0.001°
• γ: 90°
• Cell volume: 3440.21 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No