Information card for entry 4505230

Structure parameters

• Formula: C28 H32 N4 O6
• Calculated formula: C28 H32 N4 O6
• SMILES: C(#CC#Cc1cnccc1)c1cnccc1.C(NC(=O)C(=O)NCCCCCC(=O)O)CCCCC(=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: 5.215 ± 0.002 Å
• b: 6.86 ± 0.003 Å
• c: 18.858 ± 0.007 Å
• α: 84.79 ± 0.007°
• β: 89.247 ± 0.007°
• γ: 80.962 ± 0.007°
• Cell volume: 663.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1266
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No