Information card for entry 7209617

Structure parameters

• Common name: (Pentabromophenolato)(subphthalocyaninato)boron
• Chemical name: (Pentabromophenolato)(subphthalocyaninato)boron
• Formula: C30 H12 B Br5 N6 O
• Calculated formula: C30 H12 B Br5 N6 O
• SMILES: Brc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(Br)c(Br)c(Br)c1Br
• 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: 8.4976 ± 0.0003 Å
• b: 12.9454 ± 0.0004 Å
• c: 13.965 ± 0.0005 Å
• α: 107.243 ± 0.0018°
• β: 97.553 ± 0.002°
• γ: 101.703 ± 0.002°
• Cell volume: 1406.21 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No