Information card for entry 4025711

Structure parameters

• Formula: C31 H26 N2 O Pd
• Calculated formula: C31 H26 N2 O Pd
• SMILES: [Pd]123n4c5C=c6[o]2c(=Cc2c1c(=Cc1[n]3c(=Cc4c(c5C)CC)c(CC)c1C)c1ccccc21)cc6
• 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: 7.6654 ± 0.0015 Å
• b: 11.183 ± 0.002 Å
• c: 13.786 ± 0.003 Å
• α: 81.1268 ± 0.003°
• β: 89.5817 ± 0.0031°
• γ: 80.8755 ± 0.0031°
• Cell volume: 1152.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No