Information card for entry 1540652

Structure parameters

• Formula: C27 H63 Br6 Fe3 N9
• Calculated formula: C27 H63 Br6 Fe3 N9
• SMILES: [Br]1[Fe]234([Br][Fe]561([Br]2)[N]1(C)CC[N]5(CC[N]6(CC1)C)C)[N]1(CC[N]3(C)CC[N]4(CC1)C)C.Br[Fe]12(Br)(Br)[N]3(C)CC[N]1(C)CC[N]2(CC3)C
• Title of publication: Atom transfer radical polymerization by solvent-stabilized (Me3TACN)FeX2: a practical access to reusable iron(ii) catalysts
• Authors of publication: Nakanishi, So-ichiro; Kawamura, Mitsunobu; Sunada, Yusuke; Nagashima, Hideo
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 1037
• a: 22.0243 ± 0.0016 Å
• b: 16.0659 ± 0.0011 Å
• c: 23.6931 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8383.6 ± 1 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No