Information card for entry 4346731

Structure parameters

• Formula: C20 H38 N3 Ni0.5 S2
• Calculated formula: C20 H38 N3 Ni0.5 S2
• Title of publication: Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2].
• Authors of publication: Kennedy, Steven R.; Goyal, Puja; Kozar, Morgan N.; Yennawar, Hemant P.; Hammes-Schiffer, Sharon; Lear, Benjamin J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1433 - 1445
• a: 7.9683 ± 0.0019 Å
• b: 20.411 ± 0.005 Å
• c: 14.249 ± 0.004 Å
• α: 90°
• β: 97.122 ± 0.005°
• γ: 90°
• Cell volume: 2299.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1303
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No