Information card for entry 4036417

Structure parameters

• Formula: C87 H75 N5 O5 Zn
• Calculated formula: C87 H75 N5 O5 Zn
• SMILES: c1ccc(cc1)N1C(=O)c2c(C1=O)cc1c(c2)c2C(=c3ccc4=C(c5ccc(cc5)C(C)C)c5c6c(c7=C(c8ccc(cc8)C(C)C)c8ccc9C(=c1[n]2[Zn](n34)([n]57)(n89)[OH]C)c1ccc(cc1)C(C)C)cc(c(c6)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)C(C)C
• Title of publication: β-Functionalized Push-Pull opp-Dibenzoporphyrins.
• Authors of publication: Jinadasa, R. G. Waruna; Fang, Yuanyuan; Kumar, Siddhartha; Osinski, Allen J.; Jiang, Xiaoqin; Ziegler, Christopher J.; Kadish, Karl M.; Wang, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12076 - 12087
• a: 10.0862 ± 0.0011 Å
• b: 16.0872 ± 0.0018 Å
• c: 23.252 ± 0.003 Å
• α: 74.012 ± 0.004°
• β: 83.444 ± 0.004°
• γ: 84.65 ± 0.004°
• Cell volume: 3595.6 ± 0.7 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: 0.0678
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No