Information card for entry 7112088

Structure parameters

• Formula: C78 H58 B4 Br2 F4 Fe2 N12 O12
• Calculated formula: C78 H58 B4 Br2 F4 Fe2 N12 O12
• SMILES: BrC1C(C2C(=[N]3O[B]4(F)O[N]5=C(C(=[N]6O[B]7(F)O[N]=2[Fe]2356[N](=C(C(=[N]2O7)c2ccccc2)c2ccccc2)O4)c2ccccc2)c2ccccc2)Br)=[N]2O[B]3(F)O[N]4=C(C(c5ccccc5)=[N]5O[B]6(F)O[N]=1[Fe]1245[N](=C(C(=[N]1O3)c1ccccc1)c1ccccc1)O6)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 28.3891 ± 0.0012 Å
• b: 28.3891 ± 0.0012 Å
• c: 18.8932 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15226.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.103
• 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: No
• Has Fobs: No