Information card for entry 4128957

Structure parameters

• Formula: C17 H29 Cl2 N3 Ni S2
• Calculated formula: C17 H29 Cl2 N3 Ni S2
• SMILES: [Ni]12(Sc3ccc(N(C)C)cc3)SCC[N]32CCC[N]1(C)CC3.ClCCl
• Title of publication: Controlling O₂ Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites.
• Authors of publication: Yang, Xuemei; Elrod, Lindy C.; Le, Trung; Vega, Valeria S.; Naumann, Haley; Rezenom, Yohannes; Reibenspies, Joseph H.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15338 - 15347
• a: 14.5632 ± 0.0007 Å
• b: 12.3263 ± 0.0006 Å
• c: 23.3463 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4190.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No