Information card for entry 4338227

Structure parameters

• Formula: C24 H10 Fe2 N2 O8 S2
• Calculated formula: C24 H10 Fe2 N2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1c1ccc4c5c(ccc([S]23)c15)C(=O)N(C4=O)Cc1ccncc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Direct Probing of Photoinduced Electron Transfer in a Self-Assembled Biomimetic [2Fe2S]-Hydrogenase Complex Using Ultrafast Vibrational Spectroscopy.
• Authors of publication: Li, Ping; Amirjalayer, Saeed; Hartl, František; Lutz, Martin; Bruin, Bas de; Becker, René; Woutersen, Sander; Reek, Joost N. H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5373 - 5383
• a: 8.7445 ± 0.00019 Å
• b: 10.9643 ± 0.0002 Å
• c: 13.2242 ± 0.0003 Å
• α: 70.982 ± 0.001°
• β: 83.755 ± 0.001°
• γ: 89.443 ± 0.001°
• Cell volume: 1191.13 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No