Information card for entry 4115734

Structure parameters

• Common name: Compound 2
• Formula: C35 H42 N4 O3 Pd
• Calculated formula: C35 H42 N4 O3 Pd
• SMILES: [Pd]123[n]4c(C=C5N1C(=O)C(=C5CC)CC)c(c(c4=Cc1n2c(c(c1CC)CC)C1=[N]3C(=O)C(=C(C1=O)CC)CC)CC)CC
• Title of publication: A Remarkable Skeletal Rearrangement of a Coordinated Tetrapyrrole: Chemical Consequences of Palladium π-Coordination to a Bilindione
• Authors of publication: Pamela A. Lord; Bruce C. Noll; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10554 - 10559
• a: 13.868 ± 0.003 Å
• b: 14.966 ± 0.002 Å
• c: 15.018 ± 0.002 Å
• α: 90°
• β: 92.527 ± 0.011°
• γ: 90°
• Cell volume: 3113.9 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No