Information card for entry 7249602

Structure parameters

• Formula: C12 H10 Hg O3 S
• Calculated formula: C12 H10 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: 6.112 ± 0.0002 Å
• b: 7.8713 ± 0.0003 Å
• c: 14.3546 ± 0.0008 Å
• α: 101.423 ± 0.004°
• β: 102.236 ± 0.004°
• γ: 90.002 ± 0.003°
• Cell volume: 660.9 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No