Information card for entry 7704403

Structure parameters

• Formula: C48 H49 Li N8 O8
• Calculated formula: C48 H49 Li N8 O8
• SMILES: O(c1c2c3Nc4[n]5c(=Nc6n7c(N=c8[n]9c(N=c([n]3[Li]579)c2c(OCC)cc1)c1c8c(OCC)ccc1OCC)c1c6c(OCC)ccc1OCC)c1c(OCC)ccc(OCC)c41)CC
• Title of publication: Synthesis, characterization, and electrochemical properties of a first-row metal phthalocyanine series.
• Authors of publication: Peterson, Madeline; Hunt, Camden; Wang, Zongheng; Heinrich, Shannon E.; Wu, Guang; Ménard, Gabriel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16268 - 16277
• a: 15.182 ± 0.003 Å
• b: 20.962 ± 0.004 Å
• c: 13.078 ± 0.003 Å
• α: 90°
• β: 92.72 ± 0.013°
• γ: 90°
• Cell volume: 4157.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No