Information card for entry 7244411

Structure parameters

• Chemical name: NaphO-Cl6BsubPc
• Formula: C34 H13 B Cl6 N6 O
• Calculated formula: C34 H13 B Cl6 N6 O
• SMILES: Clc1cc2c3n4c(N=c5n6c(=Nc7[n](c(=N3)c3c7cc(Cl)c(Cl)c3)[B]46Oc3ccc4ccccc4c3)c3c5cc(Cl)c(Cl)c3)c2cc1Cl
• 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: 10.4152 ± 0.0003 Å
• b: 22.7421 ± 0.0007 Å
• c: 13.1005 ± 0.0004 Å
• α: 90°
• β: 98.286 ± 0.001°
• γ: 90°
• Cell volume: 3070.64 ± 0.16 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: 0.0504
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No