Information card for entry 7106079

Structure parameters

• Formula: C119 H116 N8 Ni
• Calculated formula: C119 H116 N8 Ni
• Title of publication: Azepiphthalocyanine—an unprecedented large twist of a π-conjugation system upon core-modification with a seven-membered ring unit
• Authors of publication: Shimizu, Soji; Zhu, Hua; Kobayashi, Nagao
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3072 - 3072
• a: 21.907 ± 0.004 Å
• b: 25.058 ± 0.005 Å
• c: 22.196 ± 0.004 Å
• α: 90 ± 0.0005°
• β: 108.637 ± 0.0005°
• γ: 90 ± 0.0005°
• Cell volume: 11545 ± 4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.255
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No