Information card for entry 4029445

Structure parameters

• Formula: C24 H18 O2
• Calculated formula: C24 H18 O2
• SMILES: O(c1cc2c(cc1)ccc1c3ccc4ccc(OC)cc4c3ccc21)C
• Title of publication: Synthesis of methoxy-substituted picenes: substitution position effect on their electronic and single-crystal structures.
• Authors of publication: Mori, Hiroki; Chen, Xi-Chao; Chang, Ning-Hui; Hamao, Shino; Kubozono, Yoshihiro; Nakajima, Kiyohiko; Nishihara, Yasushi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 4973 - 4983
• a: 6.993 ± 0.003 Å
• b: 8.884 ± 0.004 Å
• c: 26.801 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No