Information card for entry 1548169

Structure parameters

• Formula: C16 H17 N7 O8 Zn
• Calculated formula: C16 H17 N7 O8 Zn
• SMILES: [Zn]12([n]3cccn3c3cc(C(=O)OCCCC)cc([n]13)n1ccc[n]21)(ON(=O)=O)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: 9.801 ± 0.002 Å
• b: 27.12 ± 0.005 Å
• c: 7.7592 ± 0.0016 Å
• α: 90°
• β: 101.09 ± 0.03°
• γ: 90°
• Cell volume: 2023.9 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No