Information card for entry 1548189

Structure parameters

• Formula: C99 H147 Li3 O9 P3 Y3
• Calculated formula: C99 H147 Li3 O9 P3 Y3
• SMILES: [Y]123456789([P]%10([Y]%11%12%13%14%15%16%17%18([P]%19([Y]%20%21%22%23%24%25%26%27([P]1(c1c(cc(cc1C)C)C)[Li]%10%19)([cH]1[cH]%26[cH]%27[cH]%20[c]%211C)[cH]1[cH]%22[cH]%23[cH]%24[c]%251C)c1c(C)cc(cc1C)C)([cH]1[cH]%18[cH]%11[cH]%12[c]%131C)[cH]1[cH]%14[cH]%15[cH]%16[c]%171C)c1c(cc(cc1C)C)C)([cH]1[c]5([cH]4[cH]3[cH]21)C)[cH]1[cH]6[cH]7[cH]8[c]91C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Influencing the properties of dysprosium single-molecule magnets with phosphorus donor ligands
• Authors of publication: Thomas Pugh; Floriana Tuna; Liviu Ungur; David Collison; Eric J.L. McInnes; Liviu F. Chibotaru; Richard A. Layfield
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7492
• a: 22.3184 ± 0.001 Å
• b: 15.7523 ± 0.001 Å
• c: 27.9702 ± 0.0014 Å
• α: 90°
• β: 95.358 ± 0.004°
• γ: 90°
• Cell volume: 9790.4 ± 0.9 ų
• Cell temperature: 150.01 ± 0.12 K
• Ambient diffraction temperature: 150.01 ± 0.12 K
• Number of distinct elements: 6
• 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: 0.1366
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No