Information card for entry 4315616

Structure parameters

• Common name: Ni(Cl4TMTAA).C60.2CS2
• Formula: C84 H18 Cl4 N4 Ni S4
• Calculated formula: C84 H18 Cl4 N4 Ni S4
• SMILES: c12c(N3C(=CC(C)=[N]4[Ni]53[N]2=C(C=C(N5c2c4cc(c(c2)Cl)Cl)C)C)C)cc(c(c1)Cl)Cl.S=C=S.c12c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c5c5c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%12c%12c%14c(c4c%10%12)c9c4c(c%17c9c%10c(c8c8c7c7c%12c(c%11c5c6c2%12)c%13c7c%15c8c%16%10)c1c9c34)c%18%14.S=C=S
• 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: 21.6523 ± 0.0015 Å
• b: 13.1967 ± 0.0009 Å
• c: 19.5618 ± 0.0013 Å
• α: 90°
• β: 106.583 ± 0.003°
• γ: 90°
• Cell volume: 5357.1 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No