Information card for entry 4021421

Structure parameters

• Formula: C60 H55 Co N5 O2
• Calculated formula: C53 H39 Co N5 O2
• SMILES: [Co]123([N]4C5C=CC=4C(=C4N1C(C=C4)=C(C1=[N]2C(C=C1)=C(c1cn(c(c31)C5c1ccccc1)CC(=O)OCC)c1ccccc1)c1ccccc1)c1ccccc1)[n]1ccccc1
• Title of publication: Facile Peripheral Modification of N-Confused Porphyrin
• Authors of publication: Wenchao Qu; Tang Ding; Anil Cetin; John D. Harvey; Michael J. Taschner; Christopher J. Ziegler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 811 - 814
• a: 13.029 ± 0.004 Å
• b: 13.734 ± 0.004 Å
• c: 13.913 ± 0.004 Å
• α: 77.699 ± 0.004°
• β: 79.722 ± 0.004°
• γ: 67.39 ± 0.004°
• Cell volume: 2232.5 ± 1 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: 0.1643
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No