Information card for entry 7704411

Structure parameters

• Formula: C50 H52 Cl4 Co N8 O8
• Calculated formula: C50 H52 Cl4 Co N8 O8
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8N=c9c%10c(c%11N=c(c%12c1c(ccc%12OCC)OCC)n2[Co]([n]9%11)(n68)[n]35)c(ccc%10OCC)OCC)c(ccc7OCC)OCC)c(ccc4OCC)OCC.C(Cl)Cl.C(Cl)Cl
• 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: 15.072 ± 0.008 Å
• b: 19.377 ± 0.008 Å
• c: 16.392 ± 0.005 Å
• α: 90°
• β: 97.374 ± 0.014°
• γ: 90°
• Cell volume: 4748 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1416
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No