Information card for entry 7243606

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: [Nd]123456([n]7c8N=c9n3c(=Nc3[n]4c(=Nc4c%10ccccc%10c(N=c7c7c8cccc7)n54)c4ccccc34)c3c9cccc3)n3c4N=c5[n]1c(N=c1c7c(cccc7)c(=Nc7[n]2c(=Nc3c2c4cccc2)c2ccccc72)n61)c1c5cccc1
• 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: 8.852 ± 0.002 Å
• b: 10.604 ± 0.002 Å
• c: 50.844 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4772.6 ± 1.8 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: 0.0345
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No