Information card for entry 7124606

Structure parameters

• Common name: [CpNi(IMes)]2(P4C(S)NPh)](tol)2
• Chemical name: 2b
• Formula: C73 H79 N5 Ni2 P4 S
• Calculated formula: C73 H79 N5 Ni2 P4 S
• Title of publication: Insertion of phenyl isothiocyanate into a P-P bond of a nickel-substituted bicyclo[1.1.0]tetraphosphabutane.
• Authors of publication: Pelties, Stefan; Ehlers, Andreas W.; Wolf, Robert
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 39
• Pages of publication: 6601 - 6604
• a: 12.4533 ± 0.0002 Å
• b: 15.594 ± 0.0003 Å
• c: 19.3068 ± 0.0003 Å
• α: 104.227 ± 0.0014°
• β: 103.128 ± 0.0014°
• γ: 106.371 ± 0.0016°
• Cell volume: 3305.15 ± 0.11 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No