Information card for entry 1508945

Structure parameters

• Formula: C28 H22 N4
• Calculated formula: C28 H22 N4
• SMILES: N#Cc1c2cc(cc3c2c2c(c(C#N)c3C#N)cc(cc2c1C#N)C(C)(C)C)C(C)(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: 9.0368 ± 0.0003 Å
• b: 9.2187 ± 0.0005 Å
• c: 13.518 ± 0.0006 Å
• α: 90°
• β: 97.088 ± 0.002°
• γ: 90°
• Cell volume: 1117.55 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No