Information card for entry 2016098

Structure parameters

• Chemical name: Aqua(phthalocyaninato-κ^4^N)magnesium(II) 3-chloropyridine disolvate
• Formula: C42 H26 Cl2 Mg N10 O
• Calculated formula: C42 H26 Cl2 Mg N10 O
• SMILES: [Mg]123([OH2])N4C5=NC6=[N]3C(=NC3N2C(N=C2[N]1=C(NC=4c1c5cccc1)c1ccccc21)=c1ccccc=31)c1ccccc61.Clc1cnccc1.Clc1cnccc1
• Title of publication: Aqua(phthalocyaninato-κ^4^<i>N</i>)magnesium(II) 3-chloropyridine disolvate
• Authors of publication: Vasyl Kinzhybalo; Jan Janczak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m357 - m360
• a: 14.981 ± 0.003 Å
• b: 13.956 ± 0.002 Å
• c: 18.309 ± 0.003 Å
• α: 90°
• β: 105.8 ± 0.01°
• γ: 90°
• Cell volume: 3683.3 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes