Information card for entry 7229726

Structure parameters

• Common name: no
• Chemical name: salt of vanadyl phthalocyanine with tetrapentylammonium cation
• Formula: C52 H60 N9 O V
• Calculated formula: C52 H60 N9 O V
• 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: 11.8287 ± 0.0004 Å
• b: 13.0419 ± 0.0004 Å
• c: 16.6492 ± 0.0005 Å
• α: 67.7 ± 0.003°
• β: 71.527 ± 0.003°
• γ: 78.147 ± 0.002°
• Cell volume: 2243.27 ± 0.14 ų
• Cell temperature: 116.7 ± 0.6 K
• Ambient diffraction temperature: 116.7 ± 0.6 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: 0.0586
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No