Information card for entry 7126721

Structure parameters

• Formula: C20 H26 B2 N2 O4
• Calculated formula: C20 H26 B2 N2 O4
• SMILES: O1C(C(OB1c1c(c(cc(c1)B1OC(C(O1)(C)C)(C)C)C#N)C#N)(C)C)(C)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: 13.6361 ± 0.0009 Å
• b: 11.8505 ± 0.0008 Å
• c: 13.0118 ± 0.0008 Å
• α: 90°
• β: 92.2 ± 0.002°
• γ: 90°
• Cell volume: 2101.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0539
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No