Information card for entry 4118921

Structure parameters

• Formula: C48 H54 B F24 Fe2 N O2 P4 S2
• Calculated formula: C48 H54 B F23.976 Fe2 N O2 P4 S2
• Title of publication: Terminal vs Bridging Hydrides of Diiron Dithiolates: Protonation of Fe2(dithiolate)(CO)2(PMe3)4
• Authors of publication: Riccardo Zaffaroni; Thomas B. Rauchfuss; Danielle L. Gray; Luca De Gioia; Giuseppe Zampella
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19260 - 19269
• a: 17.4367 ± 0.0006 Å
• b: 18.2764 ± 0.0006 Å
• c: 19.3539 ± 0.0006 Å
• α: 90°
• β: 92.036 ± 0.002°
• γ: 90°
• Cell volume: 6163.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No