Information card for entry 4113043

Structure parameters

• Formula: C48 H88 O3 P2 Ru2 S2
• Calculated formula: C48 H88 O3 P2 Ru2 S2
• Title of publication: Dihydrogen Activation by a Diruthenium Analogue of the Fe-Only Hydrogenase Active Site
• Authors of publication: Aaron K. Justice; Rachel C. Linck; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13214 - 13215
• a: 15.304 ± 0.004 Å
• b: 18.602 ± 0.004 Å
• c: 19.048 ± 0.004 Å
• α: 75.717 ± 0.004°
• β: 86.966 ± 0.005°
• γ: 89.78 ± 0.004°
• Cell volume: 5247 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No