Information card for entry 1571107

Structure parameters

• Chemical name: μ-oxo-bis(phthalocyaninatogallium(III)
• Formula: C64 H32 Ga2 N16 O
• Calculated formula: C64 H32 Ga2 N16 O
• SMILES: O([Ga]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[Ga]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and µ-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)
• Authors of publication: Zugenmaier, Peter
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 182
• a: 7.848 ± 0.002 Å
• b: 12.529 ± 0.003 Å
• c: 12.72 ± 0.003 Å
• α: 91.03 ± 0.02°
• β: 94.94 ± 0.02°
• γ: 89.98 ± 0.02°
• Cell volume: 1245.9 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No