Information card for entry 4327447

Structure parameters

• Formula: C14 H27 B F4 Fe2 O4 P2 S3
• Calculated formula: C14 H27 B F4 Fe2 O4 P2 S3
• Title of publication: Requirements for Functional Models of the Iron Hydrogenase Active Site: D2/H2O Exchange Activity in {(μ-SMe)(μ-pdt)[Fe(CO)2(PMe3)]2+}[BF4-]
• Authors of publication: Irene P. Georgakaki; Matthew L. Miller; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2489 - 2494
• a: 14.79 ± 0.03 Å
• b: 12.54 ± 0.02 Å
• c: 12.98 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407 ± 7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2214
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No