Information card for entry 7024757

Structure parameters

• Formula: C23 H30 Cl2 Fe2 N6 O4 P2 S2
• Calculated formula: C23 H30 Cl2 Fe2 N6 O4 P2 S2
• Title of publication: Electronic and geometric effects of phosphatriazaadamantane ligands on the catalytic activity of an [FeFe] hydrogenase inspired complex.
• Authors of publication: Vannucci, Aaron K.; Wang, Shihua; Nichol, Gary S.; Lichtenberger, Dennis L.; Evans, Dennis H.; Glass, Richard S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 3050 - 3056
• a: 23.1924 ± 0.001 Å
• b: 11.819 ± 0.0005 Å
• c: 23.2351 ± 0.001 Å
• α: 90°
• β: 104.66 ± 0.002°
• γ: 90°
• Cell volume: 6161.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No