Information card for entry 1519001

Structure parameters

• Formula: C136 H142 N4 Ni O2
• Calculated formula: C136 H142 N4 Ni O2
• Title of publication: Phenalenyl-fused porphyrins with different ground states
• Authors of publication: Zeng, Wangdong; Lee, Sangsu; Son, Minjung; Ishida, Masatoshi; Furukawa, Ko; Hu, Pan; Sun, Zhe; Kim, Dongho; Wu, Jishan
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2427
• a: 12.85 ± 0.0012 Å
• b: 15.5881 ± 0.0015 Å
• c: 15.9283 ± 0.0015 Å
• α: 100.951 ± 0.005°
• β: 110.033 ± 0.005°
• γ: 108.118 ± 0.005°
• Cell volume: 2687.2 ± 0.5 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: 0.1098
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.236
• 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: Yes
• Has Fobs: No