Information card for entry 4130120

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: O1c2cccc(c2)c2cc(c3cc(OCCCC1)ccc3)ccc2
• Title of publication: Overcoming Strain-Induced Rearrangement Reactions: A Mild Dehydrative Aromatization Protocol for Synthesis of Highly Distorted p-Phenylenes.
• Authors of publication: Mitra, Nirmal K.; Meudom, Rolande; Corzo, Hector H.; Gorden, John D.; Merner, Bradley L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 3235 - 3240
• a: 12.5333 ± 0.0003 Å
• b: 7.8729 ± 0.0002 Å
• c: 16.2274 ± 0.0004 Å
• α: 90°
• β: 91.735 ± 0.001°
• γ: 90°
• Cell volume: 1600.48 ± 0.07 ų
• Cell temperature: 180.45 K
• Ambient diffraction temperature: 180.45 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: 0.0984
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No