Information card for entry 7126717

Structure parameters

• Formula: C14 H16 B N2 O2.25
• Calculated formula: C14 H16 B N2 O2.25
• Title of publication: Iridium-catalysed 3,5-bis-borylation of phthalonitrile enables access to a family of C_4h octaarylphthalocyanines.
• Authors of publication: Mulholland, Katie D.; Yoon, Sangbin; Rennie, Christopher C.; Sitch, Eleanor K.; McKay, Alasdair I.; Edkins, Katharina; Edkins, Robert M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 60
• Pages of publication: 8452 - 8455
• a: 26.6432 ± 0.001 Å
• b: 6.8628 ± 0.0005 Å
• c: 7.9989 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.57 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No