Information card for entry 7042099

Structure parameters

• Common name: no
• Chemical name: bis(triphenylphosphoranylidene ammonium titanyl naphthalocyanine radical anion o-dichlorobenzene solvate
• Formula: C96 H62 Cl4 N9 O P2 Ti
• Calculated formula: C96 H62 Cl4 N9 O P2 Ti
• Title of publication: Radical anion and dianion salts of titanyl macrocycles with acceptor substituents or an extended π-system.
• Authors of publication: Faraonov, Maxim A.; Konarev, Dmitri V.; Fatalov, Alexey M.; Khasanov, Salavat S.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3547 - 3555
• a: 15.1213 ± 0.0003 Å
• b: 18.0169 ± 0.0003 Å
• c: 29.1976 ± 0.0006 Å
• α: 90°
• β: 98.402 ± 0.002°
• γ: 90°
• Cell volume: 7869.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1109
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No