Information card for entry 4510406

Structure parameters

• Common name: F5PhO-Cl12BsubPc toluene solvate
• Chemical name: (Pentafluorophenolato)(dodecachlorosubphthalocyaninato)boron(III)(toluene2)
• Formula: C39.75 H11.5 B Cl12 F5 N6.5 O
• Calculated formula: C39.75 H11.5 B Cl12 F5 N6.5 O
• Title of publication: Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines
• Authors of publication: Morse, Graham E.; Gong, Ivan; Kawar, Yazan; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2138
• a: 12.0109 ± 0.0003 Å
• b: 23.7971 ± 0.0005 Å
• c: 15.1235 ± 0.0005 Å
• α: 90°
• β: 105.527 ± 0.0012°
• γ: 90°
• Cell volume: 4164.9 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No