Information card for entry 1548168

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]4c(n2[n]3ccc2)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: 9.8591 ± 0.0012 Å
• b: 26.027 ± 0.003 Å
• c: 8.1886 ± 0.001 Å
• α: 90°
• β: 100.676 ± 0.003°
• γ: 90°
• Cell volume: 2064.8 ± 0.4 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No