Information card for entry 4505224

Structure parameters

• Formula: C20 H16 N4 O6
• Calculated formula: C20 H16 N4 O6
• SMILES: c1(cnccc1)C#CC#Cc1cnccc1.C(NC(=O)C(=O)NCC(=O)O)C(=O)O
• Title of publication: A Rational Approach to the Preparation ofPolydipyridyldiacetylenes: An Exercise in Crystal Design
• Authors of publication: Curtis, Sean M.; Le, Nam; Fowler, Frank W.; Lauher, Joseph W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2313
• a: 17.576 ± 0.003 Å
• b: 4.9526 ± 0.0009 Å
• c: 22.989 ± 0.004 Å
• α: 90°
• β: 97.321 ± 0.004°
• γ: 90°
• Cell volume: 1984.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No