Information card for entry 4122432

Structure parameters

• Formula: C30 H36 N2 O2
• Calculated formula: C30 H36 N2 O2
• SMILES: C1(C(C2=C([O-])c3c(C2=O)cccc3)=C(c2c1cccc2)NCCCCCC)=[NH+]CCCCCC
• Title of publication: Striking Effect of Intra- versus Intermolecular Hydrogen Bonding on Zwitterions: Physical and Electronic Properties.
• Authors of publication: Zheng, Yonghao; Miao, Mao-Sheng; Zhang, Yuan; Nguyen, Thuc-Quyen; Wudl, Fred
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 33
• Pages of publication: 11614 - 11617
• a: 28.3662 ± 0.0007 Å
• b: 28.3662 ± 0.0007 Å
• c: 13.223 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10639.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No