Information card for entry 1507117

Structure parameters

• Formula: C47.5 H34 N4 O2
• Calculated formula: C47.5 H34 N4 O2
• SMILES: c1(O)c2ncc1=C(c1ccc(C(c3ccc(=C(c4nc(cc4)=C2c2ccccc2)c2ccccc2)n3)(c2ccccc2)O)[nH]1)c1ccccc1.c1ccccc1C
• Title of publication: Demetalation of the regioselective oxygenation product of an N-confused porphyrin complex.
• Authors of publication: Hung, Chen-Hsiung; Wang, Shan-Ling; Ko, Jia-Ling; Peng, Chih-Hsiung; Hu, Ching-Han; Lee, Ming-Tsung
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1393 - 1396
• a: 6.6176 ± 0.0017 Å
• b: 24.138 ± 0.006 Å
• c: 22.081 ± 0.006 Å
• α: 90°
• β: 97.14 ± 0.007°
• γ: 90°
• Cell volume: 3499.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.3068
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.517
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No