Information card for entry 7229722

Structure parameters

• Common name: no
• Chemical name: salt of titanyl phthalocyanine with tetrapentylammonium cations
• Formula: C104 H120 N18 O2 Ti2
• Calculated formula: C104 H120 N18 O2 Ti2
• 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: 11.8378 ± 0.0003 Å
• b: 13.0103 ± 0.0003 Å
• c: 16.5916 ± 0.0003 Å
• α: 67.729 ± 0.0019°
• β: 71.634 ± 0.002°
• γ: 78.1997 ± 0.0019°
• Cell volume: 2233.7 ± 0.09 ų
• Cell temperature: 116.95 ± 0.1 K
• Ambient diffraction temperature: 116.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No