Information card for entry 4085285

Structure parameters

• Chemical name: (μ^2^-2,5-Thiophenediethynyl)-tetrakis(ethane-1,2-diylbis(diethylphosphine))-bis(isothiocyanato)-diiron
• Formula: C50 H98 Fe2 N2 P8 S3
• Calculated formula: C50 H98 Fe2 N2 P8 S3
• 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: 17.8328 ± 0.0004 Å
• b: 20.0399 ± 0.0004 Å
• c: 18.9596 ± 0.0004 Å
• α: 90°
• β: 117.489 ± 0.003°
• γ: 90°
• Cell volume: 6010.6 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 1 K
• Number of distinct elements: 6
• 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: 0.1383
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No