Information card for entry 4345628

Structure parameters

• Formula: C94 H164 O41 P7 Tm5
• Calculated formula: C94 H164 O41 P7 Tm5
• SMILES: [Tm]12([O]=P3(Oc4c(cccc4C(C)C)C(C)C)O[Tm]4567([O]=P(Oc8c(cccc8C(C)C)C(C)C)(O2)O[Tm]289%10([O]=P(Oc%11c(cccc%11C(C)C)C(C)C)(O1)O[Tm]1%11(O3)([O]8P(Oc3c(cccc3C(C)C)C(C)C)(=[O][Tm](OP(Oc3c(cccc3C(C)C)C(C)C)(=[O]4)[O]52)([O]=P(Oc2c(cccc2C(C)C)C(C)C)(O1)[O]6%11)([OH]C)([OH]C)[OH]C)O9)([OH]C)[OH]7%10)[OH]C)[OH]C)(OP(=O)(Oc1c(cccc1C(C)C)C(C)C)[O-])([OH2])([OH]C)[OH2].OC.OC.OC
• Title of publication: Pentanuclear Lanthanide Mono-organophosphates: Synthesis, Structure, and Magnetism.
• Authors of publication: Gupta, Sandeep K.; Langley, Stuart K.; Sharma, Kamna; Murray, Keith S.; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 3946 - 3960
• a: 14.8572 ± 0.0016 Å
• b: 34.89 ± 0.004 Å
• c: 24.726 ± 0.003 Å
• α: 90°
• β: 90.716 ± 0.002°
• γ: 90°
• Cell volume: 12816 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No