Information card for entry 1508941

Structure parameters

• Formula: C20 H12 N2 O2
• Calculated formula: C20 H12 N2 O2
• SMILES: c12c3cccc1c(c(c1cccc(c21)c(c3C#N)C#N)OC)OC
• 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: 7.0844 ± 0.0002 Å
• b: 10.1531 ± 0.0004 Å
• c: 10.6861 ± 0.0004 Å
• α: 105.788 ± 0.0017°
• β: 98.355 ± 0.002°
• γ: 96.968 ± 0.002°
• Cell volume: 721.27 ± 0.05 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: 0.0587
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No