Information card for entry 4025712

Structure parameters

• Formula: C21 H18 O3
• Calculated formula: C21 H18 O3
• SMILES: C1(=CC(=C\c2ccc(/C=C(C=O)\CCC)o2)/C2C1=CCC=C2)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: 7.355 ± 0.003 Å
• b: 19.337 ± 0.007 Å
• c: 11.651 ± 0.004 Å
• α: 90°
• β: 103.528 ± 0.008°
• γ: 90°
• Cell volume: 1611.1 ± 1 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: 0.0745
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1498
• 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: No
• Has Fobs: No