Information card for entry 7001354

Structure parameters

• Formula: C32 H34 Cl6 Fe2 N2 O6
• Calculated formula: C32 H34 Cl6 Fe2 N2 O6
• SMILES: [Fe]12345678([c]9(C(=O)OC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)NCCCCNC(=O)[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]5[cH]6[cH]71)C(=O)OC)[cH]3[cH]8[cH]29.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and characterization of new ferrocene peptide conjugates
• Authors of publication: Drexler, Cailin; Milne, Mark; Morgan, Erin; Jennings, Michael; Kraatz, H.-B.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4370 - 4378
• a: 10.2795 ± 0.0017 Å
• b: 11.959 ± 0.002 Å
• c: 16.064 ± 0.003 Å
• α: 106.088 ± 0.009°
• β: 93.489 ± 0.012°
• γ: 111.889 ± 0.012°
• Cell volume: 1730.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1619
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No