Information card for entry 7229730

Structure parameters

• Common name: no
• Chemical name: salt of titanyl phthalocyanine with tetrahexylammonium cations, o-dichlorobenzene solate
• Formula: C62 H72 Cl2 N9 O Ti
• Calculated formula: C62 H72 Cl2 N9 O Ti
• SMILES: [N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC.[Ti]123(=O)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.Clc1c(Cl)cccc1
• Title of publication: Salts with titanyl and vanadyl phthalocyanine radical anions. Molecular design and effect of cations on the structure and magnetic and optical properties
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Batov, Mikhail S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 385
• a: 23.2181 ± 0.0005 Å
• b: 11.4301 ± 0.0002 Å
• c: 21.4414 ± 0.0004 Å
• α: 90°
• β: 96.059 ± 0.002°
• γ: 90°
• Cell volume: 5658.44 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No