Information card for entry 4308060

Structure parameters

• Common name: deoxyanisoin
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O(C)c1ccc(cc1)CC(=O)c1ccc(OC)cc1
• Title of publication: Preparation and Isolation of Dithiolene Thiophosphoryl Molecules as Stable, Protected Forms of Dithiolene Ligands
• Authors of publication: Kuppuswamy Arumugam; James E. Bollinger; Mark Fink; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3283 - 3288
• a: 15.549 ± 0.004 Å
• b: 10.768 ± 0.003 Å
• c: 7.659 ± 0.002 Å
• α: 90°
• β: 93.119 ± 0.005°
• γ: 90°
• Cell volume: 1280.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No