Information card for entry 4130121

Structure parameters

• Common name: 34
• Chemical name: 1,5-dioxa[5](3,3")p-terphenylophane
• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• SMILES: O1c2cccc(c3ccc(c4cc(OCCC1)ccc4)cc3)c2
• 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: 19.549 ± 0.002 Å
• b: 8.1172 ± 0.0008 Å
• c: 19.927 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3162.1 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No