Information card for entry 4029447

Structure parameters

• Formula: C26 H22 O4
• Calculated formula: C26 H22 O4
• SMILES: O(c1cc2c(c(OC)c1)ccc1c3ccc4c(OC)cc(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: 7.043 ± 0.002 Å
• b: 19.934 ± 0.008 Å
• c: 13.754 ± 0.005 Å
• α: 90°
• β: 90.379 ± 0.016°
• γ: 90°
• Cell volume: 1931 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No