Information card for entry 7126720

Structure parameters

• Formula: C288 H354 N16 O Zn2
• Calculated formula: C288 H354 N16 O Zn2
• 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: 19.5182 ± 0.0008 Å
• b: 19.5876 ± 0.0009 Å
• c: 22.5521 ± 0.0009 Å
• α: 99.467 ± 0.003°
• β: 111.596 ± 0.002°
• γ: 95.906 ± 0.002°
• Cell volume: 7781 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2863
• Residual factor for significantly intense reflections: 0.1402
• Weighted residual factors for significantly intense reflections: 0.3666
• Weighted residual factors for all reflections included in the refinement: 0.4498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No