Information card for entry 4021420

Structure parameters

• Formula: C48 H36 N4 O2
• Calculated formula: C48 H36 N4 O2
• SMILES: O=C(OCC)Cn1cc2C(=C3N=C(C(=C4NC(=C(C5=[N]C(C=C5)=C(c1c2)c1ccccc1)c1ccccc1)C=C4)c1ccccc1)C=C3)c1ccccc1
• 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: 10.4497 ± 0.0015 Å
• b: 12.7182 ± 0.0018 Å
• c: 15.18 ± 0.002 Å
• α: 66.129 ± 0.002°
• β: 84.317 ± 0.002°
• γ: 74.029 ± 0.002°
• Cell volume: 1773.4 ± 0.4 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: 0.0733
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No