Information card for entry 7056289

Structure parameters

• Common name: no
• Chemical name: Salt of tin(IV) dichloride phthalocyanine with cryptand[2,2,1](Na+) cations, dichlorobenzene solvate
• Formula: C54 H52 Cl4 N10 Na O5 Sn
• Calculated formula: C54 H52 Cl4 N10 Na O5 Sn
• SMILES: [Sn]123(Cl)(Cl)n4c5N=c6[n]3c(N=c3n2c(=Nc2[n]1c(=Nc4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.Clc1c(Cl)cccc1.[Na]123456[O]7CC[N]85CC[O]3CC[O]2CC[N]6(CC[O]1CC7)CC[O]4CC8
• 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: 9.97961 ± 0.00016 Å
• b: 25.3617 ± 0.0006 Å
• c: 10.5814 ± 0.0002 Å
• α: 90°
• β: 94.6162 ± 0.0016°
• γ: 90°
• Cell volume: 2669.46 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No