Information card for entry 4025709

Structure parameters

• Formula: C16 H10 O2 S
• Calculated formula: C16 H10 O2 S
• SMILES: C1(c2c(cccc2)C(C=1)=Cc1ccc(C=O)s1)C=O
• Title of publication: Preparation of Furan and Thiophene-Derived Fulvene Dialdehydes: Synthesis and Structural Characterization of a 22-Oxa-21-carbaporphyrin and a Related Palladium(II) Organometallic Complex
• Authors of publication: Pankaj Jain; Gregory M. Ferrence; Timothy D. Lash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6563 - 6573
• a: 6.9676 ± 0.0005 Å
• b: 15.4981 ± 0.0011 Å
• c: 22.8186 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2464.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No