Information card for entry 7713035

Structure parameters

• Formula: C27 H27 B3 Ce N21 O6
• Calculated formula: C27 H27 B3 Ce N21 O6
• SMILES: [Ce]123456([n]7n(cc(N(=O)=O)c7)[BH](n7[n]1ccc7)n1[n]2ccc1)([n]1n(cc(N(=O)=O)c1)[BH](n1[n]3ccc1)n1[n]4ccc1)[n]1n(cc(N(=O)=O)c1)[BH](n1[n]5ccc1)n1[n]6ccc1
• Title of publication: Tuning the optical and magnetic properties of lanthanide single-ion magnets using nitro-functionalized trispyrazolylborate ligands.
• Authors of publication: Hossack, Christopher; Abdul, Folasade; Cahill, Christopher; Besson, Claire
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 24.4 ± 0.008 Å
• b: 13.801 ± 0.003 Å
• c: 29.778 ± 0.01 Å
• α: 90°
• β: 116.759 ± 0.012°
• γ: 90°
• Cell volume: 8954 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No