Information card for entry 4510136

Structure parameters

• Formula: C29 H24 N4 O5
• Calculated formula: C29 H20 N4 O5
• Title of publication: Single Crystal to Single Crystal Polymerization of a Self-Assembled Diacetylene Macrocycle Affords Columnar Polydiacetylenes
• Authors of publication: Xu, Weiwei L.; Smith, Mark D.; Krause, Jeanette A.; Greytak, Andrew B.; Ma, Shuguo; Read, Cory M.; Shimizu, Linda S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 993
• a: 4.5301 ± 0.001 Å
• b: 11.579 ± 0.003 Å
• c: 12.321 ± 0.003 Å
• α: 111.787 ± 0.003°
• β: 99.823 ± 0.003°
• γ: 97.184 ± 0.003°
• Cell volume: 578.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1339
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.267
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No