Information card for entry 7244409

Structure parameters

• Chemical name: PhO-Cl6BsubPc
• Formula: C36.71 H23.76 B Cl6.3 N6 O
• Calculated formula: C36.705 H23.755 B Cl6.295 N6 O
• Title of publication: Analysis of the solvent effects on the crystal growth of peripherally chlorinated boron subphthalocyanines
• Authors of publication: Wojtkiewicz, Kacper; Lough, Alan; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 15
• Pages of publication: 2791 - 2807
• a: 12.5724 ± 0.0006 Å
• b: 20.9451 ± 0.001 Å
• c: 14.521 ± 0.0008 Å
• α: 90°
• β: 115.589 ± 0.002°
• γ: 90°
• Cell volume: 3448.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1119
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No