Information card for entry 7243603

Structure parameters

• Common name: bis(phthalocyaninato)-samarium
• Chemical name: (phthalocyaninato)-(phthalocyaninato-radical)-samarium (III)
• Formula: C64 H32 N16 Sm
• Calculated formula: C64 H32 N16 Sm
• SMILES: [Sm]123456([n]7c8=Nc9n3c(N=c3[n]2c(N=c2n1c(=Nc7c1c8cccc1)c1ccccc21)c1ccccc31)c1ccccc91)[n]1c2=Nc3n6c(N=c6[n]5c(N=c5n4c(=Nc1c1c2cccc1)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: 8.8201 ± 0.0002 Å
• b: 10.6092 ± 0.0003 Å
• c: 50.7567 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4749.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No