Information card for entry 4321754

Structure parameters

• Formula: C17 H18 Fe N2 O S3
• Calculated formula: C17 H18 Fe N2 O S3
• SMILES: [Fe]1234(C#[O])Sc5c([NH]3CC[S]1CC[NH]4c1ccccc1S2)cccc5
• Title of publication: Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl Sulfide(2-))
• Authors of publication: Dieter Sellmann; Jürgen Utz; Frank W. Heinemann
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 459 - 466
• a: 8.136 ± 0.008 Å
• b: 11.406 ± 0.015 Å
• c: 19.871 ± 0.018 Å
• α: 90°
• β: 95.36 ± 0.07°
• γ: 90°
• Cell volume: 1836 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1424
• Weighted residual factors for significantly intense reflections: 0.1099
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No