Information card for entry 7209607

Structure parameters

• Common name: m-BrPhO-BsubPc
• Chemical name: (3-Bromophenolato)(subphthalocyaninato)boron
• Formula: C30 H16 B Br N6 O
• Calculated formula: C30 H16 B Br N6 O
• SMILES: Brc1cc(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)ccc1
• Title of publication: Halogen bonds can direct the solid state arrangement of phenoxy‒boron subphthalocyanines
• Authors of publication: Virdo, Jessica D.; Kawar, Yazan H.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3187
• a: 10.6874 ± 0.0003 Å
• b: 21.2084 ± 0.0005 Å
• c: 11.4373 ± 0.0003 Å
• α: 90°
• β: 113.079 ± 0.0013°
• γ: 90°
• Cell volume: 2384.93 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0983
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No