Information card for entry 4322369

Structure parameters

• Formula: C21 H19 Fe N O2 S4
• Calculated formula: C21 H19 Fe N O2 S4
• SMILES: [Fe]1234(Sc5ccccc5[S]2Cc2[n]4c(C[S]3c3c(S1)cccc3)ccc2)C#[O].OC
• Title of publication: Transition Metal Complexes with Sulfur Ligands. 136.1 Enforced Trans Coordination of Thiolate Donors in Electron Rich Iron, Ruthenium, and Nickel [M(L)(pyN~2~H~2~S~2~)] and [M(L)(pyS~4~)] Complexes (L = CO, PPh~3~, DMSO) (pyN2H2S22-= 2,6-Bis(2-mercaptophenylamino)dimethylpyridine(2-); pyS4^2-^ = 2,6-Bis(2-mercaptophenylthio)dimethylpyridine(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: 5314 - 5322
• a: 8.405 ± 0.003 Å
• b: 11.26 ± 0.006 Å
• c: 12.265 ± 0.005 Å
• α: 67.97 ± 0.04°
• β: 84.3 ± 0.03°
• γ: 88.5 ± 0.04°
• Cell volume: 1070.6 ± 0.9 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: 0.0388
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.0662
• Goodness-of-fit parameter for all reflections: 0.923
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No