Information card for entry 1508942

Structure parameters

• Formula: C21 H12 N2 O2
• Calculated formula: C21 H12 N2 O2
• SMILES: O1c2c(OC1(C)C)c1c3c4c(cccc24)c(c(c3ccc1)C#N)C#N
• 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: 6.8305 ± 0.0002 Å
• b: 11.0589 ± 0.0005 Å
• c: 19.8828 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1501.9 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P m c n
• Hall space group symbol: -P 2n 2a
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No