Information card for entry 7045743

Structure parameters

• Formula: C26 H14 Fe2 O6 S2
• Calculated formula: C26 H14 Fe2 O6 S2
• Title of publication: Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory.
• Authors of publication: Pandey, Indresh Kumar; Natarajan, Mookan; Faujdar, Hemlata; Hussain, Firasat; Stein, Matthias; Kaur-Ghumaan, Sandeep
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 4941 - 4949
• a: 25.545 ± 0.004 Å
• b: 26.67 ± 0.004 Å
• c: 7.3447 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5003.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No