Information card for entry 4510405

Structure parameters

• Common name: Cl-Cl12BsubPc sublimate
• Chemical name: Chlorodo(dodecachlorosubphthalocyaninato)boron(III)
• Formula: C24 B Cl13 N6
• Calculated formula: C24 B Cl13 N6
• SMILES: Clc1c2c3n4c(N=c5n6c(=Nc7[n](c(=N3)c3c7c(Cl)c(Cl)c(Cl)c3Cl)[B]46Cl)c3c5c(Cl)c(Cl)c(Cl)c3Cl)c2c(Cl)c(Cl)c1Cl
• 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: 8.6142 ± 0.0003 Å
• b: 12.4441 ± 0.0004 Å
• c: 13.806 ± 0.0005 Å
• α: 89.047 ± 0.0019°
• β: 85.918 ± 0.002°
• γ: 88.701 ± 0.0017°
• Cell volume: 1475.65 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0952
• 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