Information card for entry 2008099

Structure parameters

• Chemical name: β phthalocyanine
• Formula: C32 H18 N8
• Calculated formula: C32 H18 N8
• SMILES: c12=Nc3[nH]c(N=c4c5c(c(n4)N=c4[nH]c(=Nc(n2)c2c1cccc2)c1ccccc41)cccc5)c1ccccc31
• Title of publication: β Metal-free phthalocyanine
• Authors of publication: Shinya Matsumoto; Keiji Matsuhama; Jin Mizuguchi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 131 - 133
• a: 19.87 ± 0.007 Å
• b: 4.731 ± 0.007 Å
• c: 14.813 ± 0.007 Å
• α: 90°
• β: 121.98 ± 0.04°
• γ: 90°
• Cell volume: 1181 ± 2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.0592
• Goodness-of-fit parameter for all reflections: 1.124
• Goodness-of-fit parameter for significantly intense reflections: 1.182
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes