Information card for entry 7034148

Structure parameters

• Formula: C21 H17 Fe N O2 S4
• Calculated formula: C21 H17 Fe N O2 S4
• SMILES: [Fe]1234(Sc5c([S]1Cc1[n]4c(cc(OC)c1)C[S]2c1c(S3)cccc1)cccc5)C#[O]
• Title of publication: Novel reactions of homodinuclear Ni2 complexes [Ni(RNPyS4)]2 with Fe3(CO)12 to give heterotrinuclear NiFe2 and mononuclear Fe complexes relevant to [NiFe]- and [Fe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Cao, Meng; Wang, Yong-Xiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6797 - 6808
• a: 18.79 ± 0.0013 Å
• b: 10.9143 ± 0.0009 Å
• c: 20.023 ± 0.002 Å
• α: 90°
• β: 92.749 ± 0.003°
• γ: 90°
• Cell volume: 4101.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No