Information card for entry 4308031

Structure parameters

• Formula: C32 H59 N5 Ni O4 S2
• Calculated formula: C32 H59 N5 Ni O4 S2
• SMILES: [Ni]123N(C(=O)C(S1(=O)=O)(C)C)c1ccccc1N3C(=O)C(S2)(C)C.N#CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Metalation of Cyclic Pseudopeptidic Thiosulfinates with Ni(II) and Zn(II) after Ring Opening: A Mechanistic Investigation
• Authors of publication: Erwan Galardon; Emilie Bourles; Isabelle Artaud; Jean-Claude Daran; Pascal Roussel; Alain Tomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4515 - 4522
• a: 16.19 ± 0.002 Å
• b: 11.345 ± 0.001 Å
• c: 21.092 ± 0.002 Å
• α: 90°
• β: 109.83 ± 0.01°
• γ: 90°
• Cell volume: 3644.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No