Information card for entry 1518907

Structure parameters

• Formula: C34 H16 O2
• Calculated formula: C34 H16 O2
• SMILES: O=C1c2ccccc2c2cc3c4c(cccc4c12)c1c2c3cc3c4c(C(=O)c3c2ccc1)cccc4
• Title of publication: Diindeno[1,2-b:2′,1′-n]perylene: a closed shell related Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic and charge transport properties
• Authors of publication: Sbargoud, Kamal; Mamada, Masashi; Marrot, Jérôme; Tokito, Shizuo; Yassar, Abderrahim; Frigoli, Michel
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3402
• a: 18.9562 ± 0.0015 Å
• b: 15.493 ± 0.0015 Å
• c: 14.8168 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4351.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No