Information card for entry 7244405

Structure parameters

• Chemical name: IPhO-Cl6BsubPc
• Formula: C30 H10 B Cl6 I N6 O
• Calculated formula: C30 H10 B Cl6 I N6 O
• SMILES: Ic1cc(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cc(Cl)c(Cl)c2)c2cc(Cl)c(Cl)cc32)c2cc(Cl)c(Cl)cc62)ccc1
• 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: 15.8551 ± 0.0003 Å
• b: 15.1122 ± 0.0003 Å
• c: 23.9203 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5731.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No