Information card for entry 1542593

Structure parameters

• Chemical name: 13,15-phenylene-fused meso-nitroporphyrin
• Formula: C69 H77 N5 Ni O2
• Calculated formula: C69 H77 N5 Ni O2
• SMILES: [Ni]123n4c5ccc4C(=c4[n]2c(C(=c2n3c(=C(c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3[n]1c1=C5c5c(c1c3)c(C(C)(C)C)cc(C(C)(C)C)c5)cc2)N(=O)=O)cc4)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.c1c(cccc1)C
• 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: 14.734 ± 0.006 Å
• b: 20.554 ± 0.008 Å
• c: 20.788 ± 0.009 Å
• α: 90.073 ± 0.008°
• β: 103.209 ± 0.015°
• γ: 109.518 ± 0.005°
• Cell volume: 5756 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1832
• Residual factor for significantly intense reflections: 0.1419
• Weighted residual factors for significantly intense reflections: 0.3453
• Weighted residual factors for all reflections included in the refinement: 0.3713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No