Information card for entry 2014181

Structure parameters

• Common name: manganium phthalocyanine
• Chemical name: Iodo[phthalocyaninato(2-)]manganese(III) hemi(diiodine)
• Formula: C64 H32 I4 Mn2 N16
• Calculated formula: C64 H32 I4 Mn2 N16
• SMILES: c12c3ccccc3c3n1[Mn]14(I)[n]5c(=N3)c3ccccc3c5N=c3n1c(=Nc1[n]4c(=N2)c2c1cccc2)c1c3cccc1.II.c12=Nc3n4c(N=c5[n]6c(N=c7n8c(=Nc(c9c1cccc9)[n]2[Mn]468I)c1ccccc71)c1ccccc51)c1ccccc31
• Title of publication: Iodo[phthalocyaninato(2‒)]manganese(III) bridged by a neutral I~2~ molecule
• Authors of publication: Janczak, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m330 - m332
• a: 8.447 ± 0.002 Å
• b: 13.051 ± 0.002 Å
• c: 13.218 ± 0.002 Å
• α: 102.11 ± 0.02°
• β: 91.61 ± 0.02°
• γ: 96.81 ± 0.02°
• Cell volume: 1412.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes