Information card for entry 7020395

Structure parameters

• Common name: Sad223
• Formula: C114 H144 Br4 Fe2 O8 P8
• Calculated formula: C114 H144 Br4 Fe2 O8 P8
• SMILES: Br[Fe]123([P](C[P]1(CCP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)CCP(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Fe](Br)(Br)Br.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCOC1.C1CCCO1
• Title of publication: Unusual structural motif in a zwitterionic Fe(ii) complex of a tetradentate phosphine.
• Authors of publication: Jana, Barun; Hovey, Megan; Ellern, Arkady; Pestovsky, Oleg; Sadow, Aaron D.; Bakac, Andreja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12781 - 12785
• a: 14.726 ± 0.002 Å
• b: 19.838 ± 0.003 Å
• c: 20.737 ± 0.003 Å
• α: 84.05 ± 0.002°
• β: 84.179 ± 0.002°
• γ: 71.035 ± 0.002°
• Cell volume: 5683.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No