Information card for entry 4302849

Structure parameters

• Formula: C14 H25 Cl N4 Ni S2
• Calculated formula: C14 H25 Cl N4 Ni S2
• SMILES: [Ni]123SCC[N]42CCC[N]3(CCSCc2[n]1c[nH]c2C)CC4.[Cl-]
• Title of publication: Imidazole-Containing (N3S)-NiII Complexes Relating to Nickel Containing Biomolecules
• Authors of publication: Roxanne M. Jenkins; Michael L. Singleton; Elky Almaraz; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7280 - 7293
• a: 7.409 ± 0.004 Å
• b: 11.169 ± 0.006 Å
• c: 11.64 ± 0.006 Å
• α: 75.918 ± 0.009°
• β: 71.534 ± 0.009°
• γ: 71.494 ± 0.009°
• Cell volume: 855.4 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.1648
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No