Information card for entry 7713033

Structure parameters

• Formula: C27 H27 B3 Gd N21 O6
• Calculated formula: C27 H27 B3 Gd N21 O6
• SMILES: [Gd]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: 24.296 ± 0.006 Å
• b: 13.742 ± 0.002 Å
• c: 29.768 ± 0.004 Å
• α: 90°
• β: 116.414 ± 0.008°
• γ: 90°
• Cell volume: 8901 ± 3 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: 0.0338
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No