Information card for entry 7021286

Structure parameters

• Formula: C59 H60 Cl3 N10 Na O6
• Calculated formula: C59 H60 Cl3 N10 Na O6
• SMILES: c12[nH]c(c3ccccc23)N=c2c3c(c(n2)N=c2[nH]c(=Nc4nc(=N1)c1c4cccc1)c1c2cccc1)cccc3.C1C[O]2[Na]345678[O]9CC[N]7(CC[O]4CC[O]8CC[N]16CC[O]3CC9)CC[O]5CC2.Clc1ccccc1Cl.Clc1c(Cl)cccc1
• Title of publication: Molecular structure, optical and magnetic properties of metal-free phthalocyanine radical anions in crystalline salts (H2Pc˙(-))(cryptand[2,2,2][Na(+)])·1.5C6H4Cl2 and (H2Pc˙(-))(TOA(+))·C6H4Cl2 (TOA(+) is tetraoctylammonium cation).
• Authors of publication: Konarev, Dmitri V.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Litvinov, Aleksey L.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6810 - 6816
• a: 12.5237 ± 0.0006 Å
• b: 24.7015 ± 0.0014 Å
• c: 17.8755 ± 0.001 Å
• α: 90°
• β: 95.685 ± 0.005°
• γ: 90°
• Cell volume: 5502.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No