Information card for entry 7056291

Structure parameters

• Common name: no
• Chemical name: salt of vanadyl phthalocyanine with the cryptand[2,2,2](Na+) cations, dichlorobenzene solvate
• Formula: C56 H56 Cl2 N10 Na O7 V
• Calculated formula: C56 H56 Cl2 N10 Na O7 V
• SMILES: [V]123(=O)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.[Na]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.Clc1c(Cl)cccc1
• 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: 12.7645 ± 0.0001 Å
• b: 14.9025 ± 0.0002 Å
• c: 27.6673 ± 0.0003 Å
• α: 90°
• β: 91.874 ± 0.001°
• γ: 90°
• Cell volume: 5260.14 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No