Information card for entry 4344731

Structure parameters

• Formula: C53 H57 Br4 Fe2 N6 P3
• Calculated formula: C53 H57 Br4 Fe2 N6 P3
• SMILES: Br[Fe](Br)(Br)[Br-].[Fe]12([P](c3ccccc3)(CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.N#CC.C(#N)C.CC#N
• Title of publication: Controlled Flexible Coordination in Tripodal Iron(II) Phosphane Complexes: Effects on Reactivity.
• Authors of publication: Petuker, Anette; Merz, Klaus; Merten, Christian; Apfel, Ulf-Peter
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1183 - 1191
• a: 31.1772 ± 0.001 Å
• b: 13.33897 ± 0.00012 Å
• c: 17.8988 ± 0.0006 Å
• α: 90°
• β: 131.633 ± 0.005°
• γ: 90°
• Cell volume: 5563.5 ± 0.5 ų
• Cell temperature: 104.4 ± 0.14 K
• Ambient diffraction temperature: 104.4 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No