Information card for entry 1549986

Structure parameters

• Formula: C Cs3 O8 V
• Calculated formula: C Cs3 O8 V
• SMILES: [Cs+].[Cs+].[Cs+].[V]123(=O)(OC(=[O]1)=O)(OO2)OO3
• Title of publication: Cs₃VO(O₂)₂CO₃: an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response.
• Authors of publication: Zou, Guohong; Lin, Zhien; Zeng, Hongmei; Jo, Hongil; Lim, Seong-Ji; You, Tae-Soo; Ok, Kang Min
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8957 - 8961
• a: 9.447 ± 0.003 Å
• b: 10.129 ± 0.003 Å
• c: 6.1571 ± 0.0018 Å
• α: 90°
• β: 123.42 ± 0.03°
• γ: 90°
• Cell volume: 491.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No