Information card for entry 1548171

Structure parameters

• Formula: C16 H17 N7 O8 Zn
• Calculated formula: C16 H17 N7 O8 Zn
• SMILES: [Zn]123([n]4cccn4c4cc(C(=O)OCCCC)cc([n]14)n1ccc[n]21)(ON(=O)=[O]3)ON(=O)=O
• Title of publication: Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex
• Authors of publication: Sheng-Qun Su; Takashi Kamachi; Zi-Shuo Yao; You-Gui Huang; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Motohiro Nakano; Goro Maruta; Sadamu Takeda; Soonchul Kang; Shinji Kanegawa; Osamu Sato
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 8810
• a: 9.86 ± 0.004 Å
• b: 25.836 ± 0.01 Å
• c: 8.226 ± 0.003 Å
• α: 90°
• β: 102.973 ± 0.01°
• γ: 90°
• Cell volume: 2042 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No