Information card for entry 1548176

Structure parameters

• Formula: C16 H17 Co N7 O8
• Calculated formula: C16 H17 Co N7 O8
• SMILES: [Co]1234(ON(=O)=[O]1)(ON(=O)=[O]2)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)C(=O)OCCCC
• 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: 9.849 ± 0.0011 Å
• b: 25.942 ± 0.003 Å
• c: 8.161 ± 0.0009 Å
• α: 90°
• β: 100.764 ± 0.002°
• γ: 90°
• Cell volume: 2048.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No