Information card for entry 1508553

Structure parameters

• Formula: C30 H36 N8 O9
• Calculated formula: C30 H38 N8 O9
• SMILES: c1(cccc2c1cccc2OCCOCCNC(=O)Nc1nc(=O)cc(C)[nH]1)OCCOCCNC(=O)Nc1nc(=O)cc(C)[nH]1.O
• Title of publication: Highly Controllable Ring‒Chain Equilibrium in Quadruply Hydrogen Bonded Supramolecular Polymers
• Authors of publication: Xiao, Tangxin; Feng, Xiaoqing; Ye, Shuyang; Guan, Yangfan; Li, Shao-Lu; Wang, Qi; Ji, Ya; Zhu, Dunru; Hu, Xiaoyu; Lin, Chen; Pan, Yi; Wang, Leyong
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9585
• a: 11.3045 ± 0.0012 Å
• b: 12.439 ± 0.0014 Å
• c: 14.213 ± 0.0015 Å
• α: 72.061 ± 0.001°
• β: 74.131 ± 0.001°
• γ: 73.023 ± 0.001°
• Cell volume: 1781.2 ± 0.3 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: 0.0948
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No