Information card for entry 7714677

Structure parameters

• Formula: C27 H25 Fe N3 O2 S
• Calculated formula: C27 H25 Fe N3 O2 S
• SMILES: [Fe]123(Sc4ccccc4)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: 19.0369 ± 0.0015 Å
• b: 12.0159 ± 0.0009 Å
• c: 10.4305 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2385.9 ± 0.3 ų
• Cell temperature: 155.01 ± 0.11 K
• Ambient diffraction temperature: 155.01 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No