Information card for entry 7229725

Structure parameters

• Common name: no
• Chemical name: salt of titanyl phthalocyanine with N-methyldiazabicyclooctanium cation
• Formula: C39 H31 N10 O Ti
• Calculated formula: C39 H30.9997 N10 O Ti
• 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: 19.5955 ± 0.0011 Å
• b: 17.1171 ± 0.001 Å
• c: 19.1812 ± 0.0013 Å
• α: 90°
• β: 99.444 ± 0.006°
• γ: 90°
• Cell volume: 6346.5 ± 0.7 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No