Information card for entry 7036161

Structure parameters

• Formula: C24 H33 Cl3 Fe N4 O5
• Calculated formula: C24 H33 Cl3 Fe N4 O5
• SMILES: [Fe]12345678([c]9(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)[cH]1[cH]2[cH]3[cH]49)[c]1(NC(=O)[C@@H](NC(=O)C)C)[cH]5[cH]6[cH]7[cH]81.C(Cl)(Cl)Cl
• Title of publication: The conjugates of ferrocene-1,1'-diamine and amino acids. A novel synthetic approach and conformational analysis.
• Authors of publication: Kovačević, Monika; Kodrin, Ivan; Cetina, Mario; Kmetič, Ivana; Murati, Teuta; Semenčić, Mojca Čakić; Roca, Sunčica; Barišić, Lidija
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16405 - 16420
• a: 8.9475 ± 0.0004 Å
• b: 16.3934 ± 0.0011 Å
• c: 20.8167 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3053.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1007
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No