Information card for entry 4348680

Structure parameters

• Common name: 5-Bromothieno[2,3-d]-1,3-dithiol-2-one
• Chemical name: 5-Bromothieno[2,3-d]-1,3-dithiol-2-one
• Formula: C5 H Br O S3
• Calculated formula: C5 H Br O S3
• SMILES: Brc1sc2SC(=O)Sc2c1
• Title of publication: Thiophene-Fused Nickel Dithiolenes: A Synthetic Scaffold for Highly Delocalized π-Electron Systems.
• Authors of publication: Amb, Chad M.; Heth, Christopher L.; Evenson, Sean J.; Pokhodnya, Konstantin I.; Rasmussen, Seth C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 10978 - 10989
• a: 3.95 ± 0.0008 Å
• b: 10.568 ± 0.002 Å
• c: 18.064 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 754.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No