Information card for entry 1542592

Structure parameters

• Chemical name: doubly 10,12- and 18,20-phenylene-fused meso-nitoroporphyrin
• Formula: C64.5 H68 Cl7.5 N5 Ni O2
• Calculated formula: C64.5 H68 Cl7.5 N5 Ni O2
• 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: 11.0983 ± 0.0014 Å
• b: 34.992 ± 0.005 Å
• c: 32.965 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12802 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No