Information card for entry 2240273

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
• Formula: C40 H26 F12 Fe N8 O9 S4
• Calculated formula: C40 H26 F12 Fe N8 O9 S4
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Fe]24([n]13)([n]1cccc3c1c1[n]4cccc1cc3)[n]1cccc3c1c1c(cc3)ccc[n]21.FC(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.O.FC(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F
• Title of publication: Crystal structure of tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
• Authors of publication: Teramoto, Kazunori; Kawasaki, Takeshi; Nishide, Toshikazu; Ikeda, Yasuhisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: m8 - m9
• a: 20.7745 ± 0.0015 Å
• b: 16.0107 ± 0.0012 Å
• c: 13.3084 ± 0.001 Å
• α: 90°
• β: 91.657 ± 0.001°
• γ: 90°
• Cell volume: 4424.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes