Information card for entry 7056292

Structure parameters

• Common name: no
• Chemical name: copper phthalocyanine salt with cryptand[2,2,2] sodium cations, dichlorobenzene solvate
• Formula: C56 H56 Cl2 Cu N10 Na O6
• Calculated formula: C56 H56 Cl2 Cu N10 Na O6
• SMILES: Clc1c(Cl)cccc1.[Cu]123[n]4c5=Nc6n2c(N=c2[n]1c(N=c1n3c(=Nc4c3c5cccc3)c3c1cccc3)c1c2cccc1)c1c6cccc1.[O]12[Na]345678[O](CC[N]98CC[O]6CC[O]5CC[N]7(CC[O]3CC[O]4CC9)CC2)CC1
• Title of publication: Crystalline salts of metal phthalocyanine radical anions [M{Pc(•3-)}](•-) (M = Cu(II), Pb(II), V(IV)O, Sn(IV)Cl2) with cryptand(Na+) cations: structure, optical and magnetic properties
• Authors of publication: Konarev, Dmitri V.; Faraonov, Maxim A.; Kuz`min, Alexey V.; Khasanov, Salavat S.; Nakano, Yoshiaki; Norko, Semen I.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Batov, Mikhail S.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6866 - 6874
• a: 12.5241 ± 0.0008 Å
• b: 12.6333 ± 0.001 Å
• c: 19.1273 ± 0.001 Å
• α: 81.244 ± 0.005°
• β: 72.634 ± 0.005°
• γ: 64.528 ± 0.007°
• Cell volume: 2606.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No