Information card for entry 7714684

Structure parameters

• Formula: C25 H21 N5 O2 S2 Zn
• Calculated formula: C25 H21 N5 O2 S2 Zn
• SMILES: [Zn]123(SC(C#N)=C(S1)C#N)[N](Cc1cc(cc(C=O)c1O)C)(Cc1[n]2cccc1)Cc1[n]3cccc1
• 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: 9.4688 ± 0.0005 Å
• b: 13.1273 ± 0.0008 Å
• c: 20.2985 ± 0.0011 Å
• α: 90°
• β: 97.877 ± 0.002°
• γ: 90°
• Cell volume: 2499.3 ± 0.2 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 147.67 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: 0.122
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No