Information card for entry 4131204

Structure parameters

• Common name: Sc2C2@D2d(23)-C84(Ad)
• Formula: C102.2 H17.68 Cl1.84 S1.32 Sc2
• Calculated formula: C102.18 H17.68 Cl1.84 S1.32 Sc2
• Title of publication: D_2d(23)-C₈₄ versus Sc₂C₂@D_2d(23)-C₈₄: Impact of Endohedral Sc₂C₂ Doping on Chemical Reactivity in the Photolysis of Diazirine.
• Authors of publication: Yamada, Michio; Tanabe, Yukiko; Dang, Jing-Shuang; Sato, Satoru; Mizorogi, Naomi; Hachiya, Makoto; Suzuki, Mitsuaki; Abe, Tsuneyuki; Kurihara, Hiroki; Maeda, Yutaka; Zhao, Xiang; Lian, Yongfu; Nagase, Shigeru; Akasaka, Takeshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16523 - 16532
• a: 11.2973 ± 0.0002 Å
• b: 14.9219 ± 0.0003 Å
• c: 16.4784 ± 0.0003 Å
• α: 89.057 ± 0.001°
• β: 76.546 ± 0.001°
• γ: 74.112 ± 0.001°
• Cell volume: 2595.13 ± 0.09 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No