Information card for entry 4000912

Structure parameters

• Formula: C80 H88 Li N8 O8
• Calculated formula: C80 H88 Li N8 O8
• SMILES: CCCCOc1c2c3N=c4n([Li]567)c(=Nc8[n]5c(=Nc5[n]6c(=Nc(n37)c2c(c2c1cccc2)OCCCC)c1c5c(OCCCC)c2c(c1OCCCC)cccc2)c1c8c(OCCCC)c2c(c1OCCCC)cccc2)c1c4c(OCCCC)c2c(c1OCCCC)cccc2
• Title of publication: A New Tetragonal Crystalline Polymorph of Lithium Octa-n-Butoxy-Naphthalocyanine (LiNc-BuO) Radical: Structural, Magnetic and Oxygen-Sensing Properties
• Authors of publication: Pandian, Ramasamy P.; Raju, Nandyala P.; Gallucci, Judith C.; Woodward, Patrick M.; Epstein, Arthur J.; Kuppusamy, Periannan
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 6254
• a: 15.436 ± 0.001 Å
• b: 15.436 ± 0.001 Å
• c: 28.831 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6869.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No