Information card for entry 2013043

Structure parameters

• Common name: aquamagnesium phthalocyanine
• Chemical name: Aqua(phthalocyaninato)magnesium
• Formula: C32 H18 Mg N8 O
• Calculated formula: C32 H18 Mg N8 O
• SMILES: [Mg]123([OH2])N4C5=NC6=[N]3C(=Nc3[n]2c(N=C2[N]1=C(N=C4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: Aqua(phthalocyaninato)magnesium
• Authors of publication: Janczak, Jan; Idemori, Ynara Marina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m549 - m550
• a: 12.955 ± 0.002 Å
• b: 13.293 ± 0.003 Å
• c: 16.202 ± 0.003 Å
• α: 65.03 ± 0.02°
• β: 81.91 ± 0.02°
• γ: 83.73 ± 0.02°
• Cell volume: 2500.3 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes