Information card for entry 7243599

Structure parameters

• Common name: (bis)phthalocyanine neodymium
• Chemical name: (phthalocyaninato)-phthalocyaninato-radical)neodymium(III)
• Formula: C64 H32 N16 Nd
• Calculated formula: C64 H32 N16 Nd
• SMILES: c12c3ccccc3c3=Nc4c5ccccc5c5n4[Nd]4678([n]23)([n]2c(=N5)c3ccccc3c2N=c2c3ccccc3c(=N1)n42)[n]1c2c3ccccc3c1=Nc1c3ccccc3c(n61)N=c1c3ccccc3c([n]71)N=c1c3ccccc3c(=N2)n81
• 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: 28.103 ± 0.003 Å
• b: 14.1751 ± 0.0013 Å
• c: 13.1851 ± 0.0012 Å
• α: 90°
• β: 115.596 ± 0.002°
• γ: 90°
• Cell volume: 4737 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No