Information card for entry 7060027

Structure parameters

• Formula: C18 H20 Fe N2 O6 S
• Calculated formula: C18 H20 Fe N2 O6 S
• Title of publication: Synthesis, characterization, and some properties of two types of new [Fe]-H2ase models containing a 4-phosphatopyridine or a 4-phosphatoguanosinepyridine moiety
• Authors of publication: Song, Li-Cheng; Chen, Wei; Zhu, Liang; Hu, Fu-Qiang; Jiang, Kai-Yu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18496 - 18507
• a: 8.2237 ± 0.0004 Å
• b: 10.2873 ± 0.0005 Å
• c: 11.9807 ± 0.0005 Å
• α: 94.416 ± 0.004°
• β: 100.835 ± 0.004°
• γ: 107.189 ± 0.004°
• Cell volume: 941.49 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No