Information card for entry 2003573

Structure parameters

• Common name: Bis(phthalocyaninato)erbium
• Chemical name: Bis[29H,31H-phthalocyaninato-N^29^,N^30^,N^31^,N^32^]erbium
• Formula: C64 H32 Er N16
• Calculated formula: C64 H32 Er N16
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8n6[Er]69%10%11(n1c(=Nc1c%12ccccc%12c(=N8)[n]%111)c1c2cccc1)(n1c2=Nc8c%11c(c(=Nc%12c%13c(c(n6%12)N=c6c%12c(c([n]%106)N=c1c1c2cccc1)cccc%12)cccc%13)[n]98)cccc%11)[n]35)cccc7)cccc4
• Title of publication: Bis(phthalocyaninato)erbium (α1 Phase)
• Authors of publication: Ostendorp, G.; Werner, J.-P.; Homborg, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1125 - 1128
• a: 19.907 ± 0.005 Å
• b: 19.907 ± 0.005 Å
• c: 6.43 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2548 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.2013
• Weighted residual factors for significantly intense reflections: 0.1831
• Goodness-of-fit parameter for all reflections: 1.274
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No