Information card for entry 8000509

Structure parameters

• Chemical name: 1
• Formula: C2.15 H2.5 Fe0.04 N0.15 O0.46
• Calculated formula: C2.15385 H2.34615 Fe0.0384615 N0.192308 O0.423077
• Title of publication: Water-Mediated Folding Behaviors and Chiroptical Inversion of Ferrocene-Conjugated Dipeptides
• Authors of publication: Liu, Bingyu; Hao, Aiyou; Xing, Pengyao
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2021
• Pages of publication: 6190 - 6196
• a: 12.1314 ± 0.0007 Å
• b: 12.1865 ± 0.0008 Å
• c: 12.2183 ± 0.0007 Å
• α: 62.882 ± 0.006°
• β: 85.647 ± 0.005°
• γ: 61.341 ± 0.006°
• Cell volume: 1387.1 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No