Information card for entry 7009911

Structure parameters

• Formula: C16 H22 Fe N4 O6
• Calculated formula: C16 H22 Fe N4 O6
• SMILES: [c]12([cH]3[cH]4[Fe]5678913([c]1([cH]5[cH]7[cH]8[cH]91)C(=O)NCC(=O)N)[cH]2[cH]46)C(=O)NCC(=O)N.O.O
• Title of publication: Bifunctional ferrocene derivatives for molecular recognition of DNA duplexes
• Authors of publication: Georgopoulou, Alexandra S.; Mingos, D. Michael P.; White, Andrew J. P.; Williams, David J.; Horrocks, Benjamin R.; Houlton, Andrew
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2969
• a: 13.6173 ± 0.0013 Å
• b: 9.8859 ± 0.0012 Å
• c: 13.1947 ± 0.0013 Å
• α: 90°
• β: 92.883 ± 0.013°
• γ: 90°
• Cell volume: 1774 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.1004
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No