Information card for entry 4025710

Structure parameters

• Formula: C31 H28 N2 O
• Calculated formula: C31 H28 N2 O
• SMILES: C12c3ccccc3C(=C2)C=C2C=CC(=Cc3c(C)c(CC)c(C=c4nc(C=1)c(c4CC)C)[nH]3)O2
• 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: 9.2564 ± 0.0016 Å
• b: 10.2025 ± 0.0017 Å
• c: 13.072 ± 0.002 Å
• α: 81.894 ± 0.002°
• β: 74.682 ± 0.002°
• γ: 77.448 ± 0.002°
• Cell volume: 1157.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No