Information card for entry 1508944

Structure parameters

• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• SMILES: O1c2c3cccc4c3c3c(c5OC(Oc45)(C)C)cccc3c2OC1(C)C
• Title of publication: Tuning the HOMO-LUMO Gap of Pyrene Effectively via Donor-Acceptor Substitution: Positions 4,5 Versus 9,10.
• Authors of publication: Zöphel, Lukas; Enkelmann, Volker; Müllen, Klaus
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 804 - 807
• a: 11.3553 ± 0.0006 Å
• b: 7.1744 ± 0.0005 Å
• c: 11.5613 ± 0.0008 Å
• α: 90°
• β: 119.414 ± 0.003°
• γ: 90°
• Cell volume: 820.46 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No