Information card for entry 4310221

Structure parameters

• Formula: C24 H18 N6 O3 S
• Calculated formula: C24 H18 N6 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.n1c(c(nc(c1C#N)C#N)c1ncccc1)c1[n+](cccc1)C
• Title of publication: Tetra-2,3-pyrazinoporphyrazines with Externally Appended Pyridine Rings. 3. A New Highly Electron-Deficient Octacationic Macrocycle: Tetrakis-2,3-[5,6-di{2-(N-methyl)pyridiniumyl}pyrazino]porphyrazine, [(2-Mepy)8TPyzPzH2]8+
• Authors of publication: Costanza Bergami; Maria Pia Donzello; Claudio Ercolani; Fabrizio Monicelli; Karl M. Kadish; Corrado Rizzoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9852 - 9861
• a: 14.178 ± 0.003 Å
• b: 14.442 ± 0.004 Å
• c: 11.4 ± 0.002 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 2334.2 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No