Information card for entry 4307411

Structure parameters

• Common name: C4
• Chemical name: C4
• Formula: C24 H34 Cl Fe N6 O8 Zn
• Calculated formula: C24 H34 Cl Fe N6 O8 Zn
• SMILES: [Zn]123([N]4(CC[NH]1CC[NH]2CC[NH]3CC4)C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)N1C(=O)NC=C(C1=O)C.Cl(=O)(=O)(=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: 11.691 ± 0.002 Å
• b: 14.152 ± 0.003 Å
• c: 35.978 ± 0.007 Å
• α: 90°
• β: 90.08 ± 0.03°
• γ: 90°
• Cell volume: 5953 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No