Information card for entry 4510400

Structure parameters

• Common name: Cl-Cl6BsubPc
• Chemical name: Chlorodo(hexachlorosubphthalocyaninato)boron(III)
• Formula: C24 H6 B Cl7 N6
• Calculated formula: C24 H6 B Cl7 N6
• SMILES: Cl[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc21)c1cc(Cl)c(Cl)cc51
• 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: 13.1035 ± 0.0003 Å
• b: 7.4123 ± 0.0002 Å
• c: 25.5026 ± 0.0006 Å
• α: 90°
• β: 99.543 ± 0.0014°
• γ: 90°
• Cell volume: 2442.71 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No