Information card for entry 4085280

Structure parameters

• Chemical name: (μ^2^-1,3-Benzenediethynyl)-tetrakis(ethane-1,2-diylbis(diethylphosphine))-diiodo-diiron
• Formula: C50 H100 Fe2 I2 P8
• Calculated formula: C50 H100 Fe2 I2 P8
• SMILES: C(#Cc1cccc(c1)C#C[Fe]12(I)([P](CC[P]1(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC)[Fe]12([P](CC)(CC)CC[P]1(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)I
• Title of publication: Structural and Electronic Variations of sp/sp2Carbon-Based Bridges in Di- and Trinuclear Redox-Active Iron Complexes Bearing Fe(diphosphine)2X (X = I, NCS) Moieties
• Authors of publication: Lissel, Franziska; Blacque, Olivier; Venkatesan, Koushik; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 408
• a: 16.1604 ± 0.0001 Å
• b: 13.9634 ± 0.0001 Å
• c: 27.1193 ± 0.0002 Å
• α: 90°
• β: 100.184 ± 0.001°
• γ: 90°
• Cell volume: 6023.17 ± 0.07 ų
• Cell temperature: 183 ± 0.1 K
• Ambient diffraction temperature: 183 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No