Information card for entry 1548174

Structure parameters

• Formula: C18 H23 Co N7 O9
• Calculated formula: C18 H23 Co N7 O9
• SMILES: [Co]12([n]3cccn3c3cc(C(=O)OCCCCCC)cc([n]13)n1ccc[n]21)([OH2])(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: 8.037 ± 0.0016 Å
• b: 15.043 ± 0.003 Å
• c: 18.574 ± 0.004 Å
• α: 90.537 ± 0.006°
• β: 94.769 ± 0.005°
• γ: 92.761 ± 0.004°
• Cell volume: 2235 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No