Information card for entry 4350089

Structure parameters

• Formula: C18 H20 B2 N13 O3 Yb
• Calculated formula: C18 H20 B2 N13 O3 Yb
• SMILES: [Yb]12345(ON(=[O]1)=O)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1
• Title of publication: Evidencing under-barrier phenomena in a Yb(iii) SMM: a joint luminescence/neutron diffraction/SQUID study
• Authors of publication: Guégan, Frédéric; Jung, Julie; Le Guennic, Boris; Riobé, François; Maury, Olivier; Gillon, Béatrice; Jacquot, Jean-François; Guyot, Yannick; Morell, Christophe; Luneau, Dominique
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 3152
• a: 15.7662 ± 0.0004 Å
• b: 9.1066 ± 0.0002 Å
• c: 17.4455 ± 0.0005 Å
• α: 90°
• β: 104.876 ± 0.003°
• γ: 90°
• Cell volume: 2420.81 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0287
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for all reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.0257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No