Information card for entry 2103953

Structure parameters

• Formula: C80 H112 N8 Ni
• Calculated formula: C80 H112 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: 22.975 ± 0.016 Å
• b: 36.38 ± 0.03 Å
• c: 18.926 ± 0.014 Å
• α: 90°
• β: 115.266 ± 0.016°
• γ: 90°
• Cell volume: 14306 ± 19 ų
• Cell temperature: 323 ± 2 K
• Ambient diffraction temperature: 323 ± 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: 0.213
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.6849 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No