Information card for entry 4322608

Structure parameters

• Formula: C17 H39 Br2 N2 Ni O2.5 S2
• Calculated formula: C17 H39 Br2 N2 Ni O2.5 S2
• SMILES: [Br-].[Br-].[Ni]123[S]4C(C[N]52CCC[N]3(CCC5)CC([S]1CCC4)(C)C)(C)C.O.O.O
• Title of publication: Synthesis, Structures, and Electrochemical Properties of Nickel Complexes of Macrocyclic N2S2 Aminothioethers
• Authors of publication: Ghezai Musie; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 302 - 310
• a: 18.821 ± 0.005 Å
• b: 7.848 ± 0.002 Å
• c: 32.968 ± 0.008 Å
• α: 90°
• β: 97.84 ± 0.02°
• γ: 90°
• Cell volume: 4824 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1913
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.3877
• Weighted residual factors for significantly intense reflections: 0.1247
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.403
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No