Information card for entry 7114589

Structure parameters

• Formula: C64 H82 N4 Ni2 S3
• Calculated formula: C64 H82 N4 Ni2 S3
• 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)SSS[Ni]1234(=C5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 16.676 ± 0.0004 Å
• b: 18.4118 ± 0.0005 Å
• c: 38.8467 ± 0.001 Å
• α: 90°
• β: 96.027 ± 0.002°
• γ: 90°
• Cell volume: 11861.4 ± 0.5 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0475
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No