Information card for entry 7104220

Structure parameters

• Formula: C82 H91 Cl6 N5 Ni O
• Calculated formula: C82 H91 Cl6 N5 Ni O
• SMILES: [Ni]123N4c5c6c7[n]3c(=C(c3n2c(C(=c2n1c(C(=C4C(=O)c5c(nc6c1ccccc1)c1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc7.ClCCCl.ClCCCl.ClCCCl
• Title of publication: Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin.
• Authors of publication: Tokuji, Sumito; Takahashi, Yuji; Shinmori, Hideyuki; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1028 - 1030
• a: 15.341 ± 0.005 Å
• b: 15.957 ± 0.006 Å
• c: 17.625 ± 0.005 Å
• α: 73.134 ± 0.011°
• β: 82.737 ± 0.012°
• γ: 69.42 ± 0.011°
• Cell volume: 3864 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2508
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No