Information card for entry 7044215

Structure parameters

• Formula: C44 H44 B4 Cl6 N24 O4 Y2
• Calculated formula: C44 H44 B4 Cl6 N24 O4 Y2
• SMILES: [BH]12n3ccc[n]3[Y]345([n]6cccn16)([n]1cccn21)([n]1n([BH](n2ccc[n]32)n2ccc[n]42)ccc1)Oc1c(c2O[Y]3467([n]8cccn8[BH](n8ccc[n]38)n3ccc[n]43)([n]3n([BH](n4ccc[n]64)n4ccc[n]74)ccc3)Oc2c(c1O5)Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Slow magnetisation relaxation in tetraoxolene-bridged rare-earth complexes
• Authors of publication: Dunstan, Maja; Rousset, Elodie; Boulon, Marie-Emmanuelle; Gable, Robert William; Sorace, Lorenzo; Boskovic, Colette
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.94 ± 0.003 Å
• b: 15.052 ± 0.003 Å
• c: 14.28 ± 0.003 Å
• α: 90°
• β: 107.57 ± 0.03°
• γ: 90°
• Cell volume: 2856.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No