Information card for entry 7704407

Structure parameters

• Formula: C53 H60 Cl2 N8 O10 V
• Calculated formula: C53 H60 Cl2 N8 O10 V
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8N=c9c%10c(c%11N=c(c%12c1c(ccc%12OCC)OCC)n2[V]([n]9%11)(n68)([n]35)=O)c(ccc%10OCC)OCC)c(ccc7OCC)OCC)c(ccc4OCC)OCC.C(Cl)Cl.CCOCC
• 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: 17.115 ± 0.003 Å
• b: 21.523 ± 0.004 Å
• c: 27.618 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10174 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No