Information card for entry 7009910

Structure parameters

• Formula: C22 H24 Br2 Fe N2 O
• Calculated formula: C22 H22 Br2 Fe N2 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C[n+]1ccccc1)[cH]1[cH]5[cH]6[cH]7[c]81C[n+]1ccccc1.[Br-].[Br-].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: 7.0023 ± 0.001 Å
• b: 17.849 ± 0.002 Å
• c: 17.56 ± 0.002 Å
• α: 90°
• β: 91.526 ± 0.011°
• γ: 90°
• Cell volume: 2193.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.1097
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No