Information card for entry 7228831

Structure parameters

• Formula: C48 H114 Co3 N8 O33 V10
• Calculated formula: C48 H114 Co3 N8 O33 V10
• SMILES: [Co]1234([OH2])[O]5[Co]6789[O]=C(C)O[Co]%10%11%12%13[O]6[V]6(=O)O[V](O7)(=O)O[V]5(=O)O[V](O[V](O1)(=O)O[V]([O]29%10)(=O)O[V](O3)(=O)O[V](O%11)(=O)O[V](O[V]([O]4%13)(=O)O6)(O%12)=O)(O8)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC.N#CC
• Title of publication: A highly-flexible cyclic-decavanadate ligand for interconversion of dinuclear- and trinuclear-cobalt(ii) and manganese(ii) cores
• Authors of publication: Maruyama, Tatsuya; Kikukawa, Yuji; Sakiyama, Hiroshi; Katayama, Misaki; Inada, Yasuhiro; Hayashi, Yoshihito
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 60
• Pages of publication: 37666
• a: 15.8703 ± 0.0009 Å
• b: 26.0327 ± 0.0014 Å
• c: 19.7604 ± 0.0011 Å
• α: 90°
• β: 92.1531 ± 0.0018°
• γ: 90°
• Cell volume: 8158.2 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No