Information card for entry 4350421

Structure parameters

• Common name: CpNi(ddds)
• Formula: C9 H9 Ni S2 Se2
• Calculated formula: C9 H9 Ni S2 Se2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ni]12345[Se]C2=C([Se]1)SCCS2
• 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: 9.2009 ± 0.0008 Å
• b: 20.963 ± 0.002 Å
• c: 12.663 ± 0.0011 Å
• α: 90°
• β: 105.827 ± 0.01°
• γ: 90°
• Cell volume: 2349.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No