Information card for entry 7228287

Structure parameters

• Formula: C48 H124 N6 O30 V10
• Calculated formula: C48 H120 N6 O30 V10
• SMILES: C(CCCCCCC)[NH3+].C([NH3+])CCCCCCC.[NH3+]CCCCCCCC.O=[V]123O[V]456(=O)O[V]78(O1)(=O)O[V]19(O2)(=O)[O]2[V]%10%11%12(O3)O[V]3%13%14(O[V]%15%16(=O)O[V]%172(=O)(O3)[O]9[V]2([O]571%11)(O%16)([O]6[V]([O]4%10)(O%15)(O%13)(=O)[O]%12%14%172)O8)=O.O.C(CCCCCCC)[NH3+].C([NH3+])CCCCCCC.[NH3+]CCCCCCCC.O
• Title of publication: Compositional introduction of lithium ions into conductive polyoxovanadate‒surfactant hybrid crystals
• Authors of publication: Kiyota, Yoshiki; Taira, Minako; Otobe, Saki; Hanyuda, Koji; Naruke, Haruo; Ito, Takeru
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 20.882 ± 0.002 Å
• b: 18.186 ± 0.002 Å
• c: 10.2629 ± 0.0012 Å
• α: 90°
• β: 94.447 ± 0.004°
• γ: 90°
• Cell volume: 3885.7 ± 0.7 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0774
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No