Information card for entry 7039355

Structure parameters

• Common name: no
• Chemical name: phenyl substituted tin(IV) phthalocyanine cation with tetraphenylborate anion
• Formula: C68 H55 B N8 Sn
• Calculated formula: C68 H55 B N8 Sn
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8n6[Sn]6(c9ccccc9)(n2c(=Nc2c9c(c(=N8)[n]62)cccc9)c2c1cccc2)[n]35)cccc7)cccc4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCC
• Title of publication: SnPhPc phthalocyanines with dianion Pc(2-) and radical trianion Pc˙(3-) macrocycles: syntheses, structures, and properties.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Khasanov, Salavat S.; Ishikawa, Manabu; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10780 - 10788
• a: 13.6897 ± 0.0004 Å
• b: 14.4413 ± 0.0004 Å
• c: 14.676 ± 0.0004 Å
• α: 109.063 ± 0.002°
• β: 92.219 ± 0.002°
• γ: 96.715 ± 0.002°
• Cell volume: 2714.32 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No