Information card for entry 7714683

Structure parameters

• Formula: C21 H21 Br2 N3 O2 Zn
• Calculated formula: C21 H21 Br2 N3 O2 Zn
• SMILES: Br[Zn]12(Br)[N](Cc3cc(cc(C=O)c3O)C)(Cc3[n]1cccc3)Cc1[n]2cccc1
• 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: 7.734 ± 0.002 Å
• b: 8.957 ± 0.003 Å
• c: 16.769 ± 0.005 Å
• α: 96.92 ± 0.01°
• β: 92.869 ± 0.01°
• γ: 112.143 ± 0.008°
• Cell volume: 1062.4 ± 0.6 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149.13 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: 0.0461
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No