Information card for entry 4034668

Structure parameters

• Formula: C34 H40 N6 O2
• Calculated formula: C34 H40 N6 O2
• SMILES: c1(cc(c(c2ccccc2)[nH]1)OCC(CC)CC)C(c1cc(c(c2ccccc2)[nH]1)OCC(CC)CC)=c1nnnn1
• Title of publication: Exploring the π-System of the (Aza-)BOIMPY Scaffold: Electron-Rich Pyrrole Moieties Working in Concert with Electron-Depleted Meso-Positions.
• Authors of publication: Patalag, Lukas J.; Loch, Maximilian; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7804 - 7814
• a: 7.8472 ± 0.0002 Å
• b: 13.1693 ± 0.0004 Å
• c: 15.6331 ± 0.0004 Å
• α: 65.377 ± 0.003°
• β: 82.399 ± 0.003°
• γ: 87.32 ± 0.003°
• Cell volume: 1455.69 ± 0.08 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 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: 0.0403
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No