Information card for entry 7252142

Structure parameters

• Formula: C32 H16 N8 Ni
• Calculated formula: C32 H16 N8 Ni
• Title of publication: Reversible molecular rearrangement of nickel phthalocyanine between α- and x-forms in a crystalline solid by chemical treatment
• Authors of publication: Umeda, Ayane; Takahashi, Taro; Oyama, Ayaka; Horinouchi, Misaki; Sato, Tetsu; Akutagawa, Tomoyuki; Takahashi, Kiyonori; Matsuda, Masaki
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 3.787 ± 0.004 Å
• b: 11.996 ± 0.008 Å
• c: 12.929 ± 0.011 Å
• α: 89.11 ± 0.06°
• β: 89.41 ± 0.08°
• γ: 84.42 ± 0.07°
• Cell volume: 584.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4621
• Residual factor for significantly intense reflections: 0.1818
• Weighted residual factors for significantly intense reflections: 0.3546
• Weighted residual factors for all reflections included in the refinement: 0.496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No