Information card for entry 1542594

Structure parameters

• Chemical name: doubly 10,12- and 18,20-phenylene-fused meso-diphenylphosphinylporphyrin
• Formula: C74 H77 N4 Ni O P
• Calculated formula: C74.6667 H80.8889 N3.55556 Ni0.888889 O2.22222 P0.888889
• Title of publication: Regioselective phenylene-fusion reactions of Ni(ii)-porphyrins controlled by an electron-withdrawing meso-substituent
• Authors of publication: Fukui, Norihito; Lee, Seung-Kyu; Kato, Kenichi; Shimizu, Daiki; Tanaka, Takayuki; Lee, Sangsu; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4059
• a: 12.3714 ± 0.0016 Å
• b: 28.233 ± 0.003 Å
• c: 41.36 ± 0.006 Å
• α: 90°
• β: 96.168 ± 0.004°
• γ: 90°
• Cell volume: 14363 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No