Information card for entry 7115761

Structure parameters

• Common name: [5,6]-pyrrolidino-Sc3N@C80(2a)
• Formula: C88 H15 N2 O2 Sc3
• Calculated formula: C88 H15 N2 O2 Sc3
• Title of publication: Isolation and characterization of [5,6]-pyrrolidino-Sc3N@Ih-C80 diastereomers
• Authors of publication: Yutaka Maeda; Masato Kimura; Chihiro Ueda; Michio Yamada; Toru Kikuchi; Mitsuaki Suzuki; Wei-Wei Wang; Naomi Mizorogi; Nikolaos Karousis; Nikos Tagmatarchis; Tadashi Hasegawa; Marilyn M. Olmstead; Alan L. Balch; Shigeru Nagase; Takeshi Akasaka
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12552
• a: 11.156 ± 0.004 Å
• b: 21.026 ± 0.006 Å
• c: 21.582 ± 0.007 Å
• α: 90°
• β: 96.297 ± 0.004°
• γ: 90°
• Cell volume: 5032 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.1587
• Residual factor for significantly intense reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.3414
• Weighted residual factors for all reflections included in the refinement: 0.3595
• 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: Yes
• Has Fobs: No