Information card for entry 4350419

Structure parameters

• Formula: C9 H9 Ni S2 Se2
• Calculated formula: C9 H9 Ni S2 Se2
• SMILES: [Se]1C2S[Ni]3456(SC=2[Se]CC1)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: [CpNi(dithiolene)] (and diselenolene) neutral radical complexes.
• Authors of publication: Nomura, Mitsushiro; Cauchy, Thomas; Geoffroy, Michel; Adkine, Prashant; Fourmigué, Marc
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8194 - 8204
• a: 6.2605 ± 0.0005 Å
• b: 21.146 ± 0.002 Å
• c: 9.2234 ± 0.0007 Å
• α: 90°
• β: 106.276 ± 0.009°
• γ: 90°
• Cell volume: 1172.1 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No