Information card for entry 4127701

Structure parameters

• Chemical name: 6,14-bis(2,6-dimethylphenyl)dibenzo[hi,st]ovalene
• Formula: C54 H32
• Calculated formula: C54 H32
• SMILES: c1c2c3c4c5c6c7c(c(c8c6c6c(cc8)ccc8c9cccc%10c(c(c3c(c5c68)c9%10)c1)c1c(cccc1C)C)c1c(cccc1C)C)cccc7c4cc2
• Title of publication: Dibenzo[<i>hi</i>,<i>st</i>]ovalene as Highly Luminescent Nanographene: Efficient Synthesis via Photochemical Cyclodehydroiodination, Optoelectronic Properties, and Single-Molecule Spectroscopy.
• Authors of publication: Chen, Qiang; Thoms, Stefan; Stöttinger, Sven; Schollmeyer, Dieter; Müllen, Klaus; Narita, Akimitsu; Basché, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16439 - 16449
• a: 8.9726 ± 0.0019 Å
• b: 17.601 ± 0.003 Å
• c: 12.768 ± 0.003 Å
• α: 90°
• β: 93.916 ± 0.019°
• γ: 90°
• Cell volume: 2011.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• 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: 0.4114
• Residual factor for significantly intense reflections: 0.254
• Weighted residual factors for significantly intense reflections: 0.5643
• Weighted residual factors for all reflections included in the refinement: 0.6393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No