Information card for entry 7126716

Structure parameters

• Formula: C24 H20 N2 O4
• Calculated formula: C24 H20 N2 O4
• SMILES: O(c1cc(OC)cc(c1)c1c(c(cc(c2cc(OC)cc(OC)c2)c1)C#N)C#N)C
• 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: 7.6587 ± 0.0006 Å
• b: 11.0602 ± 0.0008 Å
• c: 12.3929 ± 0.0008 Å
• α: 87.763 ± 0.005°
• β: 74.272 ± 0.006°
• γ: 87.728 ± 0.006°
• Cell volume: 1009.23 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0487
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No