Information card for entry 4350420

Structure parameters

• Common name: CpNi(bds)
• Formula: C11 H9 Ni Se2
• Calculated formula: C11 H9 Ni Se2
• SMILES: [Ni]12345([Se]c6c([Se]1)cccc6)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 15.5585 ± 0.0015 Å
• b: 9.495 ± 0.0007 Å
• c: 16.5769 ± 0.0016 Å
• α: 90°
• β: 112.131 ± 0.011°
• γ: 90°
• Cell volume: 2268.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No