Information card for entry 4320192

Structure parameters

• Formula: C160 H224 Lu N16 S16
• Calculated formula: C160 H224 Lu N16 S16
• SMILES: c12c3cc(SCCCCCC)c(cc3c3n1[Lu]14567([n]8c(N=c9n1c(=Nc1[n]4c(=N2)c2c1cc(SCCCCCC)c(SCCCCCC)c2)c1c9cc(SCCCCCC)c(SCCCCCC)c1)c1c(c8=N3)cc(SCCCCCC)c(SCCCCCC)c1)n1c2=Nc3[n]7c(=Nc4n6c(N=c6[n]5c(N=c1c1c2cc(c(c1)SCCCCCC)SCCCCCC)c1cc(SCCCCCC)c(SCCCCCC)cc61)c1cc(SCCCCCC)c(SCCCCCC)cc41)c1cc(SCCCCCC)c(SCCCCCC)cc31)SCCCCCC
• Title of publication: Synthesis, Structure, Spectroscopic Properties, and Magnetic Properties of an Octakis(Alkylthio)-Substituted Lutetium(III) Bisphthalocyanine
• Authors of publication: Ayşe Gül Gürek; Vefa Ahsen; Dominique Luneau; Jacques Pécaut
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4793 - 4797
• a: 31.5575 ± 0.0015 Å
• b: 32.7547 ± 0.0015 Å
• c: 20.4891 ± 0.001 Å
• α: 90°
• β: 127.119 ± 0.001°
• γ: 90°
• Cell volume: 16887.5 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1591
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No