Information card for entry 4315618

Structure parameters

• Common name: [(NapTMAA)Ni].C60.2CS2
• Formula: C92 H26 N4 Ni S4
• Calculated formula: C92 H26 N4 Ni S4
• Title of publication: New Tetraazaannulene Hosts for Fullerenes
• Authors of publication: Jimmy U. Franco; Justin C. Hammons; Daniel Rios; Marilyn M. Olmstead
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5120 - 5125
• a: 12.6509 ± 0.0011 Å
• b: 17.0655 ± 0.0014 Å
• c: 25.783 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5566.4 ± 0.8 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No