Information card for entry 7114585

Structure parameters

• Formula: C55 H75 N3 Ni O
• Calculated formula: C55 H75 N3 Ni O
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1(C2C=CC=C2)[N]2(C(CCCC2(C)C)(C)C)O1.c1(ccccc1)C.c1(ccccc1)C
• 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: 11.1354 ± 0.0008 Å
• b: 12.2243 ± 0.0005 Å
• c: 17.8241 ± 0.0007 Å
• α: 87.524 ± 0.004°
• β: 85.065 ± 0.005°
• γ: 87.053 ± 0.005°
• Cell volume: 2412.2 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No