Information card for entry 7217770

Structure parameters

• Common name: lithium phthalocyanine
• Chemical name: lithium phthalocyanine
• Formula: C32 H16 Li N8
• Calculated formula: C32 H16 Li N8
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8n6[Li]6(n2c(=Nc2c9c(c(=N8)[n]62)cccc9)c2c1cccc2)[n]35)cccc7)cccc4
• Title of publication: Crystal-to-crystal transformation in solid-state electrochemical doping of Cl−ions to the nanoporous neutral radical lithium phthalocyanine: revelation of electron‒electron correlations in the 1D half-filled system
• Authors of publication: Miyoshi, Yasuhito; Yoshikawa, Hirofumi; Awaga, Kunio
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 9266
• a: 13.852 ± 0.004 Å
• b: 13.852 ± 0.004 Å
• c: 6.4216 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 124
• Hermann-Mauguin space group symbol: P 4/m c c
• Hall space group symbol: -P 4 2c
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No