Information card for entry 7205794

Structure parameters

• Formula: C30 H16 B Br N6 O
• Calculated formula: C30 H16 B Br N6 O
• SMILES: Brc1ccc(O[B]23n4c5N=c6[n]3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cc1
• Title of publication: A role for π‒Br interactions in the solid-state molecular packing of para-halo-phenoxy-boronsubphthalocyanines
• Authors of publication: Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3653
• a: 10.1389 ± 0.0004 Å
• b: 11.0056 ± 0.0004 Å
• c: 11.6749 ± 0.0005 Å
• α: 86.929 ± 0.002°
• β: 78.811 ± 0.002°
• γ: 68.01 ± 0.0019°
• Cell volume: 1184.74 ± 0.08 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: 0.0659
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No