Information card for entry 7060329

Structure parameters

• Formula: C32 H36 Hg O4 P2 S4
• Calculated formula: C32 H36 Hg O4 P2 S4
• Title of publication: Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation
• Authors of publication: Kumar, Pretam; Banerjee, Snehasis; Radha, Anu; Firdoos, Tahira; Sahoo, Subash Chandra; Pandey, Sushil K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 2249 - 2263
• a: 14.6282 ± 0.0004 Å
• b: 11.2271 ± 0.0002 Å
• c: 22.4201 ± 0.0007 Å
• α: 90°
• β: 106.821 ± 0.003°
• γ: 90°
• Cell volume: 3524.56 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No