Information card for entry 7249601

Structure parameters

• Formula: C11 H8 Hg O3 S
• Calculated formula: C11 H8 Hg O3 S
• Title of publication: On the nature and interplay of Hg···O/S spodium-bonding and O···S chalcogen-bonding in one-dimensional phenylmercury(II) 3-alkoxycyclobutene-1,2-dione-4-thiolate coordination polymers
• Authors of publication: Kushwaha, Aparna; Srivastava, Devyani; Kociok-Köhn, Gabriele; Ahmed, Sarfaraz; Tiekink, Edward R. T.; Kumar, Abhinav
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 12.7721 ± 0.0003 Å
• b: 9.5804 ± 0.0002 Å
• c: 19.5867 ± 0.0004 Å
• α: 90°
• β: 101.106 ± 0.002°
• γ: 90°
• Cell volume: 2351.78 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No