Information card for entry 7205793

Structure parameters

• Formula: C30 H16 B I N6 O
• Calculated formula: C30 H16 B I N6 O
• SMILES: Ic1ccc(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: 10.1878 ± 0.0003 Å
• b: 11.1594 ± 0.0004 Å
• c: 11.6949 ± 0.0004 Å
• α: 87.172 ± 0.0016°
• β: 79.795 ± 0.0017°
• γ: 68.681 ± 0.0018°
• Cell volume: 1218.85 ± 0.07 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: 0.0467
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No