Information card for entry 4108489

Structure parameters

• Formula: C29 H41 N2 Ni S2
• Calculated formula: C29 H41 N2 Ni S2
• SMILES: [Ni]12(SS1)[N](=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: From a Paramagnetic, Mononuclear Supersulfidonickel(II) Complex to a Diamagnetic Dimer with a Four-Sulfur Two-Electron Bond
• Authors of publication: Shenglai Yao; Carsten Milsmann; Eckhard Bill; Karl Wieghardt; Matthias Driess
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13536 - 13537
• a: 9.0502 ± 0.001 Å
• b: 14.6787 ± 0.0017 Å
• c: 21.206 ± 0.002 Å
• α: 90°
• β: 92.885 ± 0.009°
• γ: 90°
• Cell volume: 2813.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.125
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No