Information card for entry 7707769

Structure parameters

• Formula: C14 H15 Fe N O3
• Calculated formula: C14 H15 Fe N O3
• SMILES: [Fe]12345678([cH]9[cH]4[cH]8[cH]1[cH]69)[cH]1[cH]5[cH]3[c]7([cH]21)C(=O)N[C@H](C(=O)O)C
• Title of publication: The origin of supramolecular chirality in 1-ferrocenyl amino acids.
• Authors of publication: Zong, Zhaohui; Zhang, Heng; Hao, Aiyou; Xing, Pengyao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 28
• Pages of publication: 9695 - 9699
• a: 9.9913 ± 0.0002 Å
• b: 9.9535 ± 0.0002 Å
• c: 29.2374 ± 0.0006 Å
• α: 90°
• β: 97.299 ± 0.002°
• γ: 90°
• Cell volume: 2884.05 ± 0.1 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No