Information card for entry 7205791

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: 15.7312 ± 0.0012 Å
• b: 10.2246 ± 0.0009 Å
• c: 16.4141 ± 0.0013 Å
• α: 90°
• β: 113.281 ± 0.005°
• γ: 90°
• Cell volume: 2425.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1368
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.169
• 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