Information card for entry 1518906

Structure parameters

• Formula: C34 H18 O2
• Calculated formula: C34 H18 O2
• SMILES: O=C1c2ccccc2c2ccc3c(c4c5ccc6c7c(C(=O)c6c5ccc4)cccc7)cccc3c12
• 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: 13.707 ± 0.002 Å
• b: 6.3468 ± 0.001 Å
• c: 13.269 ± 0.003 Å
• α: 90°
• β: 103.472 ± 0.008°
• γ: 90°
• Cell volume: 1122.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No