Information card for entry 4348550

Structure parameters

• Formula: C89.5 H119 Cl4 N11 O71.5 V20
• Calculated formula: C64 H32 Cl4 O68 V20
• SMILES: c12cccc(c1)C1=[O][V]34(=O)[O]5[V]67(=O)[O]8[V](=O)(O1)([O]37)[O]=C1c3cccc(c3)C3O[V]79([O]=C%10c%11cccc(c%11)C%11=[O][V]%12%13([O]%14[V]%15%16(=O)[O]=C%17c%18cccc(c%18)C%18=[O][V]%19%20(=O)[O]%21[V]%22%23([O]%24[V](=O)([O]=C2O[V]2%24(=O)[O]=C(c%24cccc(c%24)C%24=[O][V]%25([O]%26[V](=O)(O%11)([O]%12[V]%14%26(=O)[O]%15%25)O%24)(=O)O%17)O[V]%21(Cl)(=O)(O%18)[O]%222)([O]%20%23)[O]=C(c2cccc(c2)C(O4)=[O][V]25(Cl)(=O)OC(c4cccc(c4)C4=[O][V]5%11(=O)[O]%12[V](=O)(O4)([O]9[V]4%12([O]7[V](=O)(O%10)([O]%114)[O]=C(c4cccc(c4)C(=[O]%13)O%16)O5)=O)[O]=3)=[O][V]8(=O)([O]62)O1)O%19)=O)=O)=O.[Cl-].[Cl-]
• Title of publication: Ligand-Directed Assembly of Polyoxovanadate-Based Metal-Organic Polyhedra.
• Authors of publication: Zhang, Yuteng; Wang, Xinlong; Li, Shuangbao; Song, Baiqiao; Shao, Kuizhan; Su, Zhongmin
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8770 - 8775
• a: 30.062 ± 0.005 Å
• b: 30.062 ± 0.005 Å
• c: 30.062 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27168 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 204
• Hermann-Mauguin space group symbol: I m -3
• Hall space group symbol: -I 2 2 3
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No