Information card for entry 7226383

Structure parameters

• Formula: C13 H13 Fe N3 O2 S
• Calculated formula: C13 H13 Fe N3 O2 S
• SMILES: [Fe]1(Sc2ccccc2N1)(C#[O])(C#[O])=C1N(C)C=CN1C
• Title of publication: Synthesis, Structural Characterization, and Chemical Properties of Pentacoordinate Model Complexes for the Active Site of [Fe]-Hydrogenase
• Authors of publication: Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Hai, Li; Li, Bin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.6045 ± 0.0015 Å
• b: 8.7041 ± 0.0017 Å
• c: 22.191 ± 0.004 Å
• α: 89.29 ± 0.03°
• β: 87.47 ± 0.03°
• γ: 71.63 ± 0.03°
• Cell volume: 1392.6 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No