Information card for entry 1566603

Structure parameters

• Formula: C36 H48 Ca Ho K O3
• Calculated formula: C36 H48 Ca Ho K O3
• SMILES: [Ca]1234567([O]8CCCC8)([O]8CCCC8)([O]8CCCC8)[CH]8=[CH]4[CH]1=[CH]6[CH]3=[CH]5[CH]7=[CH]28.[K+].[Ho]123456789%10%11%12%13%14([CH]%15=[CH]1[CH]2=[CH]6[CH]7=[CH]5[CH]3=[CH]4%15)[CH]1=[CH]%11[CH]%12=[CH]%13[CH]%10=[CH]9[CH]%14=[CH]81
• Title of publication: Lanthanide-mediated tuning of electronic and magnetic properties in heterotrimetallic cyclooctatetraenyl multidecker self-assemblies
• Authors of publication: Zhou, Zheng; McNeely, James; Greenough, Joshua; Wei, Zheng; Han, Haixiang; Rouzières, Mathieu; Rogachev, Andrey Yu.; Clérac, Rodolphe; Petrukhina, Marina A.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.2613 ± 0.0003 Å
• b: 13.9568 ± 0.0005 Å
• c: 26.1226 ± 0.001 Å
• α: 90°
• β: 90.566 ± 0.002°
• γ: 90°
• Cell volume: 3376.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No