Information card for entry 7714676

Structure parameters

• Formula: C29 H29 Fe N3 O2 S
• Calculated formula: C29 H29 Fe N3 O2 S
• SMILES: [Fe]123(Sc4c(C)cccc4C)Oc4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cc(C)cc4C=O
• Title of publication: Reduction of nitrite to nitric oxide and generation of reactive chalcogen species by mononuclear Fe(II) and Zn(II) complexes of thiolate and selenolate.
• Authors of publication: Atta, Sayan; Mandal, Amit; Saha, Rahul; Majumdar, Amit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 949 - 965
• a: 11.3033 ± 0.0005 Å
• b: 14.9444 ± 0.0006 Å
• c: 15.7897 ± 0.0007 Å
• α: 90°
• β: 103.715 ± 0.004°
• γ: 90°
• Cell volume: 2591.2 ± 0.2 ų
• Cell temperature: 160 ± 20 K
• Ambient diffraction temperature: 160 ± 20 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: 0.0327
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No