Information card for entry 7226613

Structure parameters

• Formula: C42.5 H114.3 K1.2 La N8.5 Na2 O110 P2 W22
• Calculated formula: C32.5 K0.666667 La N6.5 O102.833 P2 W22
• SMILES: [W]1234(=O)[O]56[W]78(=O)(O1)O[W]19%10(=O)[O]%11%12[W]%13(=O)(O2)(O1)O[W]12(=O)([O]%14%15[W]%16%17(=O)(O1)O[W]5(=O)(O4)(O7)O[W]14(=O)([O]([W](=O)(=[O][La]57%18%19([O]=[W]%11(=O)(O%13)(O%10)O[W]%14(=O)(=[O]5)(O2)O%16)(O1)O[W]125(=[O][K](OC(=O)[C@H]%10NCCC%10)([OH2])(OC(=O)[C@H]%10NCCC%10)(OC(=O)[C@H]%10NCCC%10)[OH2])[O]%10[W]%11(=O)(=[O]%19)(O[W]%13%14%16(=O)[O]%19%20[W]%21%22(=O)(O[W]%19(=O)(O[W]%19%23(=O)([O]%24%25[W]%26(=O)(O%21)(O%19)O[W]%19%21(=O)([O]%27([W](=O)(O%19)(O%14)(O[W]%27(=O)(=[O]%18)(O%21)O[W]%24(=O)(=[O]7)(O%26)O%23)O%11)P=%10%20%25)O%22)O2)(O%16)O1)O%13)O5)(O8)(O9)O4)=P6%12%15)O%17)O3.[O-]C(=O)[C@H]1NCCC1.O.[O-]C(=O)[C@H]1NCCC1.[O-]C(=O)[C@H]1NCCC1.O.O.[O-]C(=O)[C@H]1NCCC1.O.O.O.O.O.O
• Title of publication: On chirality induction in the crystalline solid-containing sandwich-type [Ln(α-PW11O39)2]11−polyoxotungstate and proline
• Authors of publication: Iijima, Jun; Naruke, Haruo; Sanji, Takanobu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 94
• Pages of publication: 91494
• a: 17.5783 ± 0.0003 Å
• b: 22.7463 ± 0.0004 Å
• c: 25.9258 ± 0.0005 Å
• α: 102.255 ± 0.0007°
• β: 96.1105 ± 0.0007°
• γ: 101.03 ± 0.0007°
• Cell volume: 9825.3 ± 0.3 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No