Information card for entry 1559854

Structure parameters

• Formula: C31 H29 B2 F Fe N9
• Calculated formula: C31 H29 B2 F Fe N9
• SMILES: [B]12(c3ccc(cc3)C)n3ccc[n]3[Fe]34(F)([n]5cccn15)[n]1c2cccc1[B](c1ccc(cc1)C)(n1ccc[n]31)n1ccc[n]41
• Title of publication: Activation of ammonia and hydrazine by electron rich Fe(ii) complexes supported by a dianionic pentadentate ligand platform through a common terminal Fe(iii) amido intermediate.
• Authors of publication: Nurdin, Lucie; Yang, Yan; Neate, Peter G. N.; Piers, Warren E.; Maron, Laurent; Neidig, Michael L.; Lin, Jian-Bin; Gelfand, Benjamin S.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2231 - 2241
• a: 8.245 ± 0.0004 Å
• b: 19.3287 ± 0.001 Å
• c: 18.0484 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2876.3 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No