Information card for entry 1508943

Structure parameters

• Formula: C10 H9 O2
• Calculated formula: C10 H9 O2
• 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: 15.5468 ± 0.001 Å
• b: 10.7779 ± 0.001 Å
• c: 10.234 ± 0.0008 Å
• α: 90°
• β: 114.524 ± 0.005°
• γ: 90°
• Cell volume: 1560.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No