Information card for entry 4083861

Structure parameters

• Formula: C24 H39 B F4 Fe P
• Calculated formula: C24 H39 B0.999 F3.996 Fe P
• SMILES: [Fe]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)CP(CC)CC.[B](F)(F)(F)[F-]
• Title of publication: Hydrogen Production Catalyzed by Bidirectional, Biomimetic Models of the [FeFe]-Hydrogenase Active Site.
• Authors of publication: Lansing, James C.; Camara, James M.; Gray, Danielle E.; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5897 - 5906
• a: 8.93 ± 0.002 Å
• b: 28.249 ± 0.006 Å
• c: 10.267 ± 0.002 Å
• α: 90°
• β: 102.766 ± 0.002°
• γ: 90°
• Cell volume: 2526 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No