Information card for entry 4021031

Structure parameters

• Formula: C31 H26 N2 O Pd
• Calculated formula: C31 H26 N2 O Pd
• SMILES: C12c3ccccc3C3=Cc4c(C)c(CC)c5C=C6C=CC7=CC8C(CC)=C(C)C(=C1)[N]=8[Pd](C=23)([n]45)[O]67
• Title of publication: Oxybenziporphyrins, Oxypyriporphyrins, Benzocarbaporphyrins, and Their 23-Oxa and 23-Thia Analogues: Synthesis, Spectroscopic Characterization, Metalation, and Structural Characterization of a Palladium(II) Organometallic Derivative
• Authors of publication: Dachun Liu; Gregory M. Ferrence; Timothy D. Lash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6079 - 6093
• a: 9.7507 ± 0.0012 Å
• b: 16.638 ± 0.002 Å
• c: 14.9555 ± 0.0019 Å
• α: 90°
• β: 108.939 ± 0.003°
• γ: 90°
• Cell volume: 2294.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No