Information card for entry 7107557

Structure parameters

• Formula: C24 H12 B Cl F8 N6
• Calculated formula: C24 H12 B Cl F8 N6
• SMILES: n12c3c4c(c(c(c(c4c1N=c1n4c(c5c1c(c(c(c5F)F)F)F)=NC1=[N](C(C(C1(C)C)(C)C)=N3)[B]24Cl)F)F)F)F
• Title of publication: Synthesis and properties of ?,?-sp3-hybridized subphthalocyanine analogues
• Authors of publication: Soji Shimizu; Tatsuya Otaki; Yoko Yamazaki; Nagao Kobayashi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4100
• a: 11.473 ± 0.006 Å
• b: 11.029 ± 0.006 Å
• c: 18.45 ± 0.009 Å
• α: 90°
• β: 93.194 ± 0.006°
• γ: 90°
• Cell volume: 2331 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No