Information card for entry 4113199

Structure parameters

• Formula: C30 H34 Cl12 N8 Ni O4
• Calculated formula: C30 H34 Cl12 N8 Ni O4
• SMILES: C(C)(C)=[N]1OC23[N](=C(N)c4c3cc(c(c4)Cl)Cl)[Ni]341([N](=C(C)C)OC1([N]4=C(N)c4c1cc(c(c4)Cl)Cl)O[N]3=C(C)C)[N](=C(C)C)O2.C(Cl)(Cl)Cl.[Cl-].C(Cl)(Cl)Cl.[Cl-]
• Title of publication: An Efficient Synthesis of Phthalocyanines Based on an Unprecedented Double-Addition of Oximes to Phthalonitriles
• Authors of publication: Maximilian N. Kopylovich; Vadim Yu. Kukushkin; Matti Haukka; Konstantin V. Luzyanin; Armando J. L. Pombeiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15040 - 15041
• a: 10.4825 ± 0.0008 Å
• b: 11.3345 ± 0.0009 Å
• c: 11.5961 ± 0.0008 Å
• α: 106.522 ± 0.004°
• β: 109.206 ± 0.004°
• γ: 110.491 ± 0.004°
• Cell volume: 1087.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No