Information card for entry 4085283

Structure parameters

• Chemical name: (μ^2^-1,4-Benzenediethynyl)-tetrakis(ethane-1,2-diylbis(diethylphosphine))-bis(isothiocyanato)-diiron
• Formula: C64 H110 Cl2 Fe2 N2 P8 S2
• Calculated formula: C64 H110 Cl2 Fe2 N2 P8 S2
• 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: 9.4939 ± 0.0006 Å
• b: 12.9379 ± 0.0005 Å
• c: 29.598 ± 0.002 Å
• α: 90°
• β: 90.369 ± 0.006°
• γ: 90°
• Cell volume: 3635.5 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1536
• 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: Yes
• Has Fobs: No