Information card for entry 7209606

Structure parameters

• Common name: m-ClPhO-BsubPc
• Chemical name: (3-Chlorophenolato)(subphthalocyaninato)boron
• Formula: C30 H16 B Cl N6 O
• Calculated formula: C30 H16 B Cl N6 O
• SMILES: Clc1cc(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: 10.6086 ± 0.0007 Å
• b: 21.0572 ± 0.0007 Å
• c: 11.4521 ± 0.0007 Å
• α: 90°
• β: 112.68 ± 0.002°
• γ: 90°
• Cell volume: 2360.4 ± 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: 0.1475
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No