Information card for entry 4518529

Structure parameters

• Formula: C33 Fe2 O8 P S2
• Calculated formula: C33 Fe2 O8 P S2
• SMILES: [Fe]12([Fe]3([S]1c1cc(C)ccc1[S]23)([P](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 10.0138 ± 0.0008 Å
• b: 12.6312 ± 0.0009 Å
• c: 14.498 ± 0.0014 Å
• α: 101.619 ± 0.007°
• β: 100.574 ± 0.007°
• γ: 101.945 ± 0.006°
• Cell volume: 1708.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No