Information card for entry 2015183

Structure parameters

• Formula: C33 H20 Mg N8 O
• Calculated formula: C33 H20 Mg N8 O
• SMILES: [Mg]1234([OH]C)[N]5=C6[N]3=C3[N]1=C([N]4=C4[N]2=C(N=C2N=C(N=C5c1c6cccc1)c1ccccc21)c1ccccc41)c1ccccc31
• Title of publication: Why magnesium is five-coordinate in methanol(phthalocyaninato)magnesium(II)
• Authors of publication: Ilia A. Guzei; Robert W. McGaff; Heidi M. Kieler
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m472 - m475
• a: 13.1896 ± 0.001 Å
• b: 24.3104 ± 0.0018 Å
• c: 8.0185 ± 0.0006 Å
• α: 90°
• β: 100.103 ± 0.002°
• γ: 90°
• Cell volume: 2531.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes