Information card for entry 7243595

Structure parameters

• Common name: bis(phthalocyaninato) Tb(III)
• Chemical name: (phthalocyaninato)-(phthalocyaninato-radical) terbium (III)
• Formula: C64 H32 N16 Tb
• Calculated formula: C64 H32 N16 Tb
• SMILES: [Tb]123456(n7c8=Nc9[n]3c(=Nc3n2c(N=c2[n]1c(N=c7c1c8cccc1)c1ccccc21)c1ccccc31)c1ccccc91)n1c2=Nc3[n]6c(=Nc6[n]5c(N=c5[n]4c(N=c1c1c2cccc1)c1ccccc51)c1ccccc61)c1ccccc31
• Title of publication: Selective crystallization of four bis(phthalocyaninato)lanthanoid(iii) polymorphs
• Authors of publication: Dailey, Maegan; Besson, Claire
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 40
• Pages of publication: 7151 - 7161
• a: 8.8136 ± 0.0006 Å
• b: 10.5756 ± 0.0007 Å
• c: 50.713 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4726.9 ± 0.5 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No