Information card for entry 4503542

Structure parameters

• Formula: C38 H76 F Mo6 N3 O18
• Calculated formula: C38 H76 F Mo6 N3 O18
• SMILES: [Mo]1234(O[Mo]567(O[Mo]89(O3)(=O)O[Mo]3%10(O2)(O[Mo]2(O8)(=O)(O5)O[Mo](O1)(=O)(O3)(O6)[O]479%102)=O)=O)=Nc1ccc(cc1)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Synthesis, Crystal Structure, Spectroscopic, and Herbicidal Activity Studies of a Series of Designed Fluoro-Functionalized Phenylimido Derivatives of Hexametalate Cluster
• Authors of publication: Xue, Sijia; Xiang, Changsheng; Wei, Yongge; Tao, Zhenwei; Chai, An; Bian, Wangdong; Xu, Zhu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2437
• a: 17.8291 ± 0.0008 Å
• b: 17.315 ± 0.0008 Å
• c: 19.3194 ± 0.0009 Å
• α: 90°
• β: 114.531 ± 0.001°
• γ: 90°
• Cell volume: 5425.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No