Information card for entry 1552020

Structure parameters

• Formula: C114.93 H54.85 Cl1.84 N4 Ni O0.96
• Calculated formula: C114.94 H54.88 Cl1.836 N4 Ni O0.97
• Title of publication: Synthesis of a distinct water dimer inside fullerene C70
• Authors of publication: Rui Zhang; Michihisa Murata; Tomoko Aharen; Atsushi Wakamiya; Takafumi Shimoaka,; Takeshi Hasegawa; Yasujiro Murata
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 435 - 441
• a: 14.393 ± 0.0011 Å
• b: 14.6571 ± 0.0011 Å
• c: 18.8797 ± 0.0014 Å
• α: 87.4893 ± 0.0009°
• β: 86.8843 ± 0.0009°
• γ: 60.8258 ± 0.0008°
• Cell volume: 3471.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0423
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No