Information card for entry 7154395

Structure parameters

• Formula: C12 H9 N O3
• Calculated formula: C12 H9 N O3
• SMILES: OCCC#CC#Cc1cc(N(=O)=O)ccc1
• Title of publication: Topochemical polymerization of unsymmetrical aryldiacetylene supramolecules with nitrophenyl substituents utilizing C-Hπ interactions.
• Authors of publication: Wang, Shichao; Li, Yong; Liu, Hui; Li, Jinpeng; Li, Tiesheng; Wu, Yangjie; Okada, Shuji; Nakanishi, Hachiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5467 - 5474
• a: 4.9159 ± 0.0005 Å
• b: 9.8984 ± 0.0011 Å
• c: 11.3114 ± 0.0013 Å
• α: 88.785 ± 0.009°
• β: 78.349 ± 0.009°
• γ: 82.913 ± 0.009°
• Cell volume: 534.94 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No