Information card for entry 4505227

Structure parameters

• Formula: C22 H20 N4 O6
• Calculated formula: C22 H20 N4 O6
• SMILES: C(#CC#Cc1ccncc1)c1ccncc1.C(=O)(C(=O)NCCC(=O)O)NCCC(=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: 5.2321 ± 0.0008 Å
• b: 7.773 ± 0.0012 Å
• c: 14.009 ± 0.002 Å
• α: 88.809 ± 0.003°
• β: 79.727 ± 0.003°
• γ: 72.899 ± 0.003°
• Cell volume: 535.51 ± 0.14 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: 0.0741
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No