Information card for entry 7715990

Structure parameters

• Formula: C85 H76 N3 O2 S2 Yb
• Calculated formula: C85 H76 N3 O2 S2 Yb
• SMILES: [Yb]123([S]=C(S1)N(C)C)([O](C)CC[O]2C)N(C1=C(N3c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)c2c3c1cccc3ccc2)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• Title of publication: Gradual solid-state redox-isomerism in the lanthanide series.
• Authors of publication: Lukina, Daria A.; Skatova, Alexandra A.; Rumyantcev, Roman V.; Demeshko, Serhiy V.; Meyer, Franc; Fedushkin, Igor L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 8850 - 8856
• a: 13.5146 ± 0.0008 Å
• b: 32.1214 ± 0.0018 Å
• c: 32.1214 ± 0.0018 Å
• α: 103.63°
• β: 90.853 ± 0.003°
• γ: 90.853 ± 0.003°
• Cell volume: 13547.5 ± 1.3 ų
• Cell temperature: 40 ± 2 K
• Ambient diffraction temperature: 40 ± 2 K
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No