Information card for entry 4338228

Structure parameters

• Formula: C48 H32 Fe2 N2 O6 P2 S2
• Calculated formula: C48 H32 Fe2 N2 O6 P2 S2
• SMILES: [Fe]123([Fe]4(C#[O])(C#[O])(C#[O])[S]1c1ccc5c6c(ccc([S]24)c16)C(=O)N(C5=O)Cc1ccncc1)(C#[O])[P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 16.6507 ± 0.0007 Å
• b: 11.0083 ± 0.0004 Å
• c: 26.1126 ± 0.0011 Å
• α: 90°
• β: 102.693 ± 0.0014°
• γ: 90°
• Cell volume: 4669.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No