Information card for entry 7223168

Structure parameters

• Common name: [Ce(hfac)3(BrPyDTDA)2]
• Formula: C27 H9 Br2 Ce F18 N6 O6 S4
• Calculated formula: C27 H9 Br2 Ce F18 N6 O6 S4
• SMILES: [Ce]12345(N6C(c7ccc(c[n]17)Br)=NSS6)(N1C(c6ccc(c[n]26)Br)=NSS1)([O]=C(C=C(C(F)(F)F)O3)C(F)(F)F)(OC(=CC(C(F)(F)F)=[O]4)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]5)C(F)(F)F
• Title of publication: Isomerization of a lanthanide complex using a humming top guest template: a solid-to-solid reaction
• Authors of publication: Mills, Michelle B.; Hollingshead, Andrew G.; Maahs, Adam C.; Soldatov, Dmitriy V.; Preuss, Kathryn E.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7816
• a: 16.7572 ± 0.0003 Å
• b: 12.434 ± 0.0002 Å
• c: 19.4838 ± 0.0003 Å
• α: 90°
• β: 91.3502 ± 0.0015°
• γ: 90°
• Cell volume: 4058.5 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No