Information card for entry 4505226

Structure parameters

• Formula: C22 H20 N4 O6
• Calculated formula: C22 H20 N4 O6
• SMILES: C(#CC#Cc1cnccc1)c1cnccc1.C(=O)(NCCC(=O)O)C(=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: 5.0624 ± 0.0016 Å
• b: 10.196 ± 0.004 Å
• c: 10.958 ± 0.004 Å
• α: 105.163 ± 0.01°
• β: 100.651 ± 0.006°
• γ: 97.373 ± 0.006°
• Cell volume: 527.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1607
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No