Information card for entry 7102036

Structure parameters

• Formula: C32 H38 B2 F8 Fe2
• Calculated formula: C32 H38 B2 F8 Fe2
• SMILES: [Fe]123456789([c]%10%11[c]1([c]2([c]3([c]4([c]5%11[c]12[c]3([Fe]45%11%12%13%14%151([c]3([c]4([c]5([c]2%11C%10C)C)C)C)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)C)C)C)C)C)[cH]1[cH]9[cH]8[cH]7[cH]61.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Novel catalysts for dechlorination of polychlorinated biphenyls (PCBs) and other chlorinated aromatics.
• Authors of publication: Fletcher, Andrew E D; Moss, James; Cowley, Andrew R; O'Hare, Dermot
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 2971 - 2973
• a: 9.5417 ± 0.0003 Å
• b: 26.6042 ± 0.001 Å
• c: 12.3888 ± 0.0004 Å
• α: 90°
• β: 107.772 ± 0.0007°
• γ: 90°
• Cell volume: 2994.81 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 5
• 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: 0.1272
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No