Information card for entry 8000429

Structure parameters

• Formula: C21 H21 Cl2 Fe N O3
• Calculated formula: C21 H21 Cl2 Fe N O3
• SMILES: [Fe]12345678([cH]9[cH]2[cH]4[cH]3[c]19C(=O)N[C@H](Cc1ccccc1)C(=O)O)[cH]1[cH]8[cH]6[cH]5[cH]71.ClCCl
• Title of publication: Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.
• Authors of publication: Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4147 - 4155
• a: 9.6818 ± 0.0002 Å
• b: 15.8107 ± 0.0003 Å
• c: 26.3785 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4037.92 ± 0.13 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No