Information card for entry 4127702

Structure parameters

• Chemical name: 5,14-diformylbenzo[a]dinaphtho[2,1,8-cde:1',2',3',4'-ghi]perylene
• Formula: C40 H21 N O2
• Calculated formula: C40 H21 N O2
• SMILES: c1(c2c3c4ccccc4c4ccc5ccc(c6c7c8ccccc8c8ccc(cc1)c2c8c7c3c4c56)C=O)C=O.N#CC
• 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: 24.2958 ± 0.0005 Å
• b: 17.0876 ± 0.0002 Å
• c: 24.361 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10113.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No