Information card for entry 7114586

Structure parameters

• Formula: C64 H82 N4 Ni2 S2
• Calculated formula: C64 H82 N4 Ni2 S2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)SS[Ni]1234(=C5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Selective P4 activation by an organometallic nickel(I) radical: formation of a dinuclear nickel(II) tetraphosphide and related di- and trichalcogenides
• Authors of publication: Stefan Pelties; Dirk Herrmann; Bas de Bruin; Frantisek Hartl; Robert Wolf
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7014
• a: 13.0231 ± 0.0005 Å
• b: 14.2423 ± 0.0006 Å
• c: 18.1147 ± 0.0005 Å
• α: 100.585 ± 0.003°
• β: 95.676 ± 0.003°
• γ: 114.757 ± 0.004°
• Cell volume: 2940.4 ± 0.2 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No