Information card for entry 4519016

Structure parameters

• Formula: C74 H70 F42 N4 O12 Sm2
• Calculated formula: C74 H70 F42 N4 O12 Sm2
• SMILES: [Sm]1234([O]=C(C=C(O1)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F)(OC(=CC(=[O]2)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F)([O]=C(C=C(O3)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F)[n]1c(c2[n]4cc[n]3[Sm]456(OC(=CC(=[O]4)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)(OC(=CC(=[O]5)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)([O]=C(C=C(O6)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)[n]4c(c23)cccc4)cccc1
• Title of publication: Theoretical Modeling (Sparkle RM1 and PM7) and Crystal Structures of the Luminescent Dinuclear Sm(III) and Eu(III) Complexes of 6,6,7,7,8,8,8- Heptafluoro-2,2-dimethyl-3,5-octanedione and 2,3-Bis(2-pyridyl)pyrazine: Determination of Individual Spectroscopic Parameters for Two Unique Eu³⁺ Sites.
• Authors of publication: Ganaie, Aabid Bashir; Iftikhar, Khalid
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 33
• Pages of publication: 21207 - 21226
• a: 12.384 ± 0.006 Å
• b: 19.821 ± 0.009 Å
• c: 19.834 ± 0.009 Å
• α: 103.858 ± 0.013°
• β: 90.682 ± 0.014°
• γ: 102.42 ± 0.013°
• Cell volume: 4606 ± 4 ų
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.154
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No