Information card for entry 4338229

Structure parameters

• Formula: C18 H10 N2 O2 S2
• Calculated formula: C18 H10 N2 O2 S2
• SMILES: S1Sc2ccc3c4c(ccc1c24)C(=O)N(C3=O)Cc1ccncc1
• 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: 8.0564 ± 0.0004 Å
• b: 24.3641 ± 0.001 Å
• c: 7.2948 ± 0.0003 Å
• α: 90°
• β: 92.166 ± 0.002°
• γ: 90°
• Cell volume: 1430.85 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No