Information card for entry 7130818

Structure parameters

• Formula: C15 H10 Fe I N O3 S
• Calculated formula: C15 H10 Fe I N O3 S
• SMILES: I[Fe]12([S](Cc3[n]1cccc3)c1ccccc1C2=O)(C#[O])C#[O]
• Title of publication: Biomimetic Models of [Fe]-Hydrogenase Featuring a 2-Acylphenylthiomethyl-6-R-pyridine (R = H or OMe) Ligand
• Authors of publication: Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei; Wang, Yin-Peng; Chen, Shuai
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.2779 ± 0.0017 Å
• b: 8.2797 ± 0.0017 Å
• c: 13.137 ± 0.003 Å
• α: 91 ± 0.03°
• β: 94.52 ± 0.03°
• γ: 119.13 ± 0.03°
• Cell volume: 782.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No