Information card for entry 4103164

Structure parameters

• Formula: C44 H41 N O6
• Calculated formula: C44 H41 N O6
• SMILES: O(C)c1ccc(cc1)c1ccc(OC)cc1c1cc(OC)ccc1c1c(cc(OC)cc1)c1cc(OC)ccc1c1ccc(OC)cc1.N#CC
• Title of publication: ortho-Phenylenes: Unusual Conjugated Oligomers with a Surprisingly Long Effective Conjugation Length
• Authors of publication: Jian He; Jason L. Crase; Shriya H. Wadumethrige; Khushabu Thakur; Lin Dai; Shouzhong Zou; Rajendra Rathore; C. Scott Hartley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13848 - 13857
• a: 9.3709 ± 0.0002 Å
• b: 12.4562 ± 0.0002 Å
• c: 15.7073 ± 0.0003 Å
• α: 77.5803 ± 0.0017°
• β: 82.0708 ± 0.0017°
• γ: 81.3866 ± 0.0017°
• Cell volume: 1759.7 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No