Information card for entry 4312234

Structure parameters

• Formula: C16 H8 N6
• Calculated formula: C16 H8 N6
• SMILES: n1c(c(nc(c1C#N)C#N)c1ncccc1)c1ncccc1
• Title of publication: Tetra-2,3-pyrazinoporphyrazines with Externally Appended Pyridine Rings. 1. Tetrakis-2,3-[5,6-di(2-pyridyl)pyrazino]porphyrazine: A New Macrocycle with Remarkable Electron-Deficient Properties
• Authors of publication: Maria Pia Donzello; Zhongping Ou; Fabrizio Monacelli; Giampaolo Ricciardi; Corrado Rizzoli; Claudio Ercolani; Karl M. Kadish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8626 - 8636
• a: 16.977 ± 0.003 Å
• b: 8.126 ± 0.002 Å
• c: 20.628 ± 0.005 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 2845.7 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections: 0.909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No