Information card for entry 4083729

Structure parameters

• Formula: C22 H28 Fe N2 O8
• Calculated formula: C22 H28 Fe N2 O8
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@@H]([C@H](O)C)C(=O)OC)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N[C@@H]([C@H](O)C)C(=O)OC
• Title of publication: Bis-amino Acid Derivatives of 1,1′-Ferrocenedicarboxylic Acid: Structural, Electrochemical, and Metal Ion Binding Studies
• Authors of publication: Adhikari, Bimalendu; Lough, Alan J.; Barker, Bryan; Shah, Afzal; Xiang, Cuili; Kraatz, Heinz-Bernhard
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4873
• a: 9.9084 ± 0.0011 Å
• b: 11.4654 ± 0.0013 Å
• c: 10.2073 ± 0.0011 Å
• α: 90°
• β: 100.555 ± 0.002°
• γ: 90°
• Cell volume: 1140 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 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: 0.0183
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No