Information card for entry 7008183

Structure parameters

• Common name: CpNi(dsit)
• Formula: C8 H5 Ni S3 Se2
• Calculated formula: C8 H5 Ni S3 Se2
• SMILES: [Ni]12345([Se]C6SC(=S)SC=6[Se]1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: A series of neutral radical CpNi(dithiolene). complexes.
• Authors of publication: Fourmigué, Marc; Avarvari, Narcis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 8
• Pages of publication: 1365 - 1371
• a: 6.075 ± 0.0012 Å
• b: 7.9798 ± 0.0011 Å
• c: 11.8369 ± 0.0019 Å
• α: 90°
• β: 97.55 ± 0.02°
• γ: 90°
• Cell volume: 568.85 ± 0.17 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: 0.0669
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No