Information card for entry 4510137

Structure parameters

• Formula: C28 H28 N4 O8
• Calculated formula: C28 H28 N4 O8
• SMILES: C1(=O)c2cccc(c2)C(=O)NCC#CC#CCNC(=O)c2cccc(c2)C(=O)NCC#CC#CCN1.O.O.O.O
• 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: 8.9148 ± 0.0005 Å
• b: 9.4752 ± 0.0005 Å
• c: 9.8948 ± 0.0005 Å
• α: 110.584 ± 0.001°
• β: 108.502 ± 0.001°
• γ: 104.815 ± 0.001°
• Cell volume: 675.53 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No