Information card for entry 7209611

Structure parameters

• Common name: o-ClPhO-BsubPc
• Chemical name: (2-Chlorophenolato)(subphthalocyaninato)boron
• Formula: C30 H16 B Cl N6 O
• Calculated formula: C30 H16 B Cl N6 O
• SMILES: Clc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cccc1
• 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: 8.088 ± 0.0002 Å
• b: 42.9323 ± 0.0014 Å
• c: 13.7269 ± 0.0004 Å
• α: 90°
• β: 99.379 ± 0.0015°
• γ: 90°
• Cell volume: 4702.8 ± 0.2 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: 0.116
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No