Information card for entry 4349532

Structure parameters

• Formula: C58 H98 N2 O27 V6
• Calculated formula: C58 H98 N2 O27 V6
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O=[V]1234O[V]567(=O)[O]89%102[V]2%11%12(=O)O[V]%138(=O)(O[V]8%10(O1)(=O)[O]%11CC(C[O]68)(C[O]7%12)COC(=O)c1ccccc1C(=O)O)[O]1CC(C[O]3[V]91(=O)(O2)O5)(C[O]4%13)COC(=O)c1ccccc1C(=O)O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, crystal structure and spectroscopic studies of a series of hexavanadate hybrids with multiple functional groups
• Authors of publication: Huang, Bo; Xiao, Zicheng; Wu, Baolin; Hu, Xiaokang; Hu, Xunliang; Wu, Pingfan; Wei, Yongge
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 165
• a: 11.3754 ± 0.0002 Å
• b: 16.3585 ± 0.0003 Å
• c: 18.4016 ± 0.0004 Å
• α: 90°
• β: 99.0881 ± 0.0018°
• γ: 90°
• Cell volume: 3381.27 ± 0.11 ų
• Cell temperature: 103.7 K
• Ambient diffraction temperature: 103.7 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: 0.0663
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No