Information card for entry 7121125

Structure parameters

• Formula: C K3 O8 V
• Calculated formula: C K3 O8 V
• SMILES: C1(O[V]23(O1)(OO2)(=O)OO3)=O.[K+].[K+].[K+]
• Title of publication: The second-harmonic generation intensification derived from localization conjugated π-orbitals in O₂².
• Authors of publication: Song, Yunxia; Luo, Min; Liang, Fei; Ye, Ning; Lin, Zheshuai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1445 - 1448
• a: 9 ± 2 Å
• b: 9.297 Å
• c: 5.601 Å
• α: 90°
• β: 122.89°
• γ: 90°
• Cell volume: 394 ± 9 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: 0.0225
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No