Information card for entry 7126719

Structure parameters

• Formula: C36 H44 N2
• Calculated formula: C36 H44 N2
• SMILES: N#Cc1c(c(cc(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C#N
• 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: 8.953 ± 0.0012 Å
• b: 11.442 ± 0.0014 Å
• c: 15.907 ± 0.002 Å
• α: 105.674 ± 0.004°
• β: 90.147 ± 0.004°
• γ: 102.422 ± 0.004°
• Cell volume: 1529 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No