Information card for entry 4302847

Structure parameters

• Formula: C16 H34 Cl2 N4 Ni2 S2
• Calculated formula: C16 H34 Cl2 N4 Ni2 S2
• SMILES: C1C[N]23CCC[N](CC2)(C)[Ni]23([S]1[Ni]13([N]4(CC[S]23)CCC[N]1(CC4)C)Cl)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: 7.599 ± 0.003 Å
• b: 8.361 ± 0.003 Å
• c: 17.927 ± 0.006 Å
• α: 90°
• β: 102.236 ± 0.006°
• γ: 90°
• Cell volume: 1113.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No