Information card for entry 4114261

Structure parameters

• Chemical name: 3,5-dihydroxy-benzoic_acid_penta-2,4-diynyl_ester polymer N,N'bis-pyridin-4-ylmethyloxalamide
• Formula: C26 H22 N4 O6
• Calculated formula: C26 H22 N4 O6
• SMILES: O(C(=O)c1cc(O)cc(O)c1)CC#CC#C.O=C(NCc1ccncc1)C(=O)NCc1ccncc1
• Title of publication: Single-Crystal-to-Single-Crystal Topochemical Polymerizations of a Terminal Diacetylene: Two Remarkable Transformations Give the Same Conjugated Polymer
• Authors of publication: Xi Ouyang; Frank W. Fowler; Joseph W. Lauher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12400 - 12401
• a: 14.345 ± 0.012 Å
• b: 5.09 ± 0.004 Å
• c: 33.68 ± 0.03 Å
• α: 90°
• β: 94.83 ± 0.013°
• γ: 90°
• Cell volume: 2450 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.2169
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No