Information card for entry 7043440

Structure parameters

• Formula: C24.5 H20 Cl3 N O2 Se2
• Calculated formula: C24.5 H20 Cl3 N O2 Se2
• SMILES: [Se]1[Se]c2c(Cl)cc3c4c(cc(Cl)c1c24)C(=O)N(C3=O)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: [FeFe]-Hydrogenase H-Cluster Mimics Mediated by Naphthalene Monoimide Derivatives of Peri-Substituted Dichalcogenides
• Authors of publication: Weigand, Wolfgang; Abul-Futouh, Hassan; Zagranyarski, Yulian; Müller, Carolin; Schulz, Martin; Kupfer, Stephan; Görls, Helmar; El-khateeb, Mohammad Yaseen; Gräfe, Stefanie; Dietzek, Benjamin; Peneva, Kalina
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.2929 ± 0.0002 Å
• b: 27.603 ± 0.0006 Å
• c: 21.7671 ± 0.0004 Å
• α: 90°
• β: 98.931 ± 0.001°
• γ: 90°
• Cell volume: 4922.27 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No