Information card for entry 2101808

Structure parameters

• Formula: C80 H112 N8 Ni
• Calculated formula: C80 H112 N8 Ni
• Title of publication: Two Crystal Structures Towards the Discotic Columnar Mesophase of (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel
• Authors of publication: Helliwell, M.; Deacon, A.; Moon, K. J.; Powell, A. K.; Cook, M. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 231 - 240
• a: 22.347 ± 0.0013 Å
• b: 37.246 ± 0.0013 Å
• c: 18.834 ± 0.003 Å
• α: 90°
• β: 115.185 ± 0.01°
• γ: 90°
• Cell volume: 14186 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.1237
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections: 0.2117
• Weighted residual factors for significantly intense reflections: 0.1599
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.504 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No