Information card for entry 7229727

Structure parameters

• Common name: no
• Chemical name: salt of titanyl phthalocyanine with two N-methyldiazabicyclooctanium cations and iodine anion
• Formula: C46 H46 I N12 O Ti
• Calculated formula: C46 H46 I N12 O Ti
• SMILES: [Ti]123(=O)[n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5cccc1)c1c2cccc1)c1c3cccc1)c1c6cccc1.N12CC[N+](CC1)(CC2)C.N12CC[N+](CC1)(CC2)C.[I-]
• 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: 12.5787 ± 0.0007 Å
• b: 13.0731 ± 0.0005 Å
• c: 25.4452 ± 0.0017 Å
• α: 90°
• β: 91.733 ± 0.005°
• γ: 90°
• Cell volume: 4182.4 ± 0.4 ų
• Cell temperature: 130 ± 0.14 K
• Ambient diffraction temperature: 130 ± 0.14 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No