Information card for entry 1551512

Structure parameters

• Formula: C8 H12 D12 N6 Ni O4
• Calculated formula: C8 H12 D12 N6 Ni O4
• SMILES: [Ni]123([N]([2H])([2H])CC[N]1([2H])[2H])([N]([2H])([2H])CC[N]2([2H])[2H])[N]([2H])([2H])CC[N]3([2H])[2H].[O-]C(=O)C(=O)[O-]
• Title of publication: Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex
• Authors of publication: Zi-Shuo Yao; Masaki Mito; Takashi Kamachi; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Kazuyuki Takahashi; Kuirun Zhang; Takumi Nakanishi; Soonchul Kang; Shinji Kanegawa; Osamu Sato
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 1079 - 1083
• a: 9.283 ± 0.012 Å
• b: 14.938 ± 0.019 Å
• c: 9.972 ± 0.012 Å
• α: 90°
• β: 93.88 ± 0.03°
• γ: 90°
• Cell volume: 1380 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No