Information card for entry 7112087

Structure parameters

• Formula: C31 H22 B2 Br2 Cl2 F2 Fe N6 O6
• Calculated formula: C31 H22 B2 Br2 Cl2 F2 Fe N6 O6
• Title of publication: Copper-promoted reductive homocoupling of quasi-aromatic iron(II) clathrochelates: boosting the inhibitory activity in a transcription assay
• Authors of publication: O. A. Varzatskii; V. V. Novikov; S. V. Shulga; A. S. Belov; A. V. Vologzhanina; V. V. Negrutska; I. Y. Dubey; Yu. N. Bubnov; Ya. Z. Voloshin
• Journal of publication: Chem. Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3166
• a: 13.913 ± 0.002 Å
• b: 17.521 ± 0.002 Å
• c: 16.0443 ± 0.0017 Å
• α: 90°
• β: 96.463 ± 0.004°
• γ: 90°
• Cell volume: 3886.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No