Information card for entry 8000430

Structure parameters

• Formula: C31 H30 Cl2 Fe N2 O6
• Calculated formula: C31 H30 Cl2 Fe N2 O6
• 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: 11.0166 ± 0.0002 Å
• b: 12.3581 ± 0.0003 Å
• c: 22.5772 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3073.76 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.1435
• Weighted residual factors for significantly intense reflections: 0.3263
• Weighted residual factors for all reflections included in the refinement: 0.335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No