Information card for entry 4307409

Structure parameters

• Formula: C19 H32 Cl2 Fe N4 O9 Zn
• Calculated formula: C19 H32 Cl2 Fe N4 O9 Zn
• SMILES: [Zn]123([OH2])[N]4(CC[NH]2CC[NH]1CC[NH]3CC4)C[c]12[Fe]3456789([cH]([cH]13)[cH]4[cH]25)[cH]1[cH]8[cH]6[cH]7[cH]91.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Recognition of Thymine and Related Nucleosides by a ZnII-Cyclen Complex Bearing a Ferrocenyl Pendant
• Authors of publication: Gilles Gasser; Matthew J. Belousoff; Alan M. Bond; Zuzanna Kosowski; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1665 - 1674
• a: 16.5906 ± 0.0006 Å
• b: 9.3692 ± 0.0003 Å
• c: 17.1718 ± 0.0005 Å
• α: 90°
• β: 110.166 ± 0.002°
• γ: 90°
• Cell volume: 2505.57 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No