Information card for entry 4518530

Structure parameters

• Formula: C28.5 H18.5 Fe2 N O5 P S2
• Calculated formula: C28.5 H18.5 Fe2 N O5 P S2
• Title of publication: Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand.
• Authors of publication: Pandey, Indresh Kumar; Agarwal, Tashika; Mobin, Shaikh M.; Stein, Matthias; Kaur-Ghumaan, Sandeep
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 4192 - 4203
• a: 11.3522 ± 0.001 Å
• b: 12.0516 ± 0.0015 Å
• c: 13.4728 ± 0.0011 Å
• α: 67.057 ± 0.009°
• β: 65.881 ± 0.008°
• γ: 64.689 ± 0.01°
• Cell volume: 1468.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No