Information card for entry 1512094

Structure parameters

• Formula: C112 H61.04 N4.96 Ni0.5 O4.52 S2
• Calculated formula: C112 H61.04 N4.96 Ni0.5 O4.52 S2
• Title of publication: Expansion of Orifices of Open C60 Derivatives and Formation of an Open C59S Derivative by Reaction with Sulfur.
• Authors of publication: Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Sasamori, Takahiro; Murata, Yasujiro
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2750 - 2753
• a: 17.122 ± 0.002 Å
• b: 14.8245 ± 0.0019 Å
• c: 31.17 ± 0.004 Å
• α: 90°
• β: 102.629 ± 0.002°
• γ: 90°
• Cell volume: 7720.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No