Information card for entry 2015858

Structure parameters

• Chemical name: Aqua(phthalocyaninato)magnesium n-propylamine disolvate
• Formula: C38 H36 Mg N10 O
• Calculated formula: C38 H36 Mg N10 O
• SMILES: [Mg]123([OH2])N4C5=NC6=[N]3C(=NC3N2C(N=C2[N]1=C(N=C4c1c5cccc1)c1ccccc21)=C1C=CC=CC=31)c1ccccc61.NCCC.NCCC
• Title of publication: Aqua(phthalocyaninato)magnesium <i>n</i>-propylamine disolvate
• Authors of publication: Vasyl Kinzhybalo; Jan Janczak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m105 - m107
• a: 23.227 ± 0.005 Å
• b: 14.526 ± 0.003 Å
• c: 20.765 ± 0.004 Å
• α: 90°
• β: 94.99 ± 0.02°
• γ: 90°
• Cell volume: 6979 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes