Information card for entry 2103955

Structure parameters

• Formula: C80 H112 N8 Ni
• Calculated formula: C80 H110 N8 Ni
• Title of publication: Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition
• Authors of publication: Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 617 - 624
• a: 26.9247 ± 0.0009 Å
• b: 33.391 ± 0.003 Å
• c: 19.1056 ± 0.0012 Å
• α: 90°
• β: 121.471 ± 0.001°
• γ: 90°
• Cell volume: 14650.1 ± 1.7 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.323
• Residual factor for significantly intense reflections: 0.155
• Weighted residual factors for significantly intense reflections: 0.352
• Weighted residual factors for all reflections included in the refinement: 0.434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.6879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No