Information card for entry 7240456

Structure parameters

• Formula: C4 I N O S3
• Calculated formula: C4 I N O S3
• SMILES: C1(=O)Sc2c(S1)sc(n2)I
• Title of publication: Halogen bonded metal bis(dithiolene) 2D frameworks
• Authors of publication: Hachem, Hadi; Jeannin, olivier; Fourmigue, Marc; Barriere, Frederic; Lorcy, Dominique
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.017 ± 0.003 Å
• b: 9.118 ± 0.003 Å
• c: 9.594 ± 0.003 Å
• α: 90°
• β: 95.676 ± 0.013°
• γ: 90°
• Cell volume: 784.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No