Information card for entry 4113198

Structure parameters

• Formula: C32 H44 Cl2 N8 Ni O4
• Calculated formula: C32 H44 Cl2 N8 Ni O4
• 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: 10.6235 ± 0.0011 Å
• b: 9.2927 ± 0.0006 Å
• c: 17.5169 ± 0.0015 Å
• α: 90°
• β: 95.82 ± 0.008°
• γ: 90°
• Cell volume: 1720.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No