Information card for entry 7129718

Structure parameters

• Formula: C2 H15 I4 Mo2 N6 O19
• Calculated formula: C2 H16 I4 Mo2 N6 O19
• SMILES: [I]1(=[O][Mo]2(O[I](=O)=O)([O]=[I](O[Mo](O1)(O[I](=O)=O)(O2)(=O)=O)=O)(=O)=O)=O.O.O.NC(=[NH2+])N.[NH2+]=C(N)N
• Title of publication: Unprecedented boat-shaped [Mo2O5(IO3)4]2- polyanions induced strong second harmonic generation response
• Authors of publication: Zeng, Wei; Dong, Xuehua; Tian, Yao; Huang, Ling; Zeng, Hongmei; Lin, Zhien; Zou, Guohong
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 23.8979 ± 0.0005 Å
• b: 13.1994 ± 0.0003 Å
• c: 7.8514 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.63 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No