Information card for entry 7707768

Structure parameters

• Formula: C16 H19 Fe N O3
• Calculated formula: C16 H19 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]3[cH]2[cH]5[cH]19)C(=O)N[C@H](C(=O)O)C(C)C)[cH]1[cH]6[cH]4[cH]7[cH]81
• 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: 7.1314 ± 0.0003 Å
• b: 10.4452 ± 0.0004 Å
• c: 10.013 ± 0.0005 Å
• α: 90°
• β: 105.488 ± 0.005°
• γ: 90°
• Cell volume: 718.77 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No