Information card for entry 7014078

Structure parameters

• Formula: C108 H82 B2 N18 Nd2 O8
• Calculated formula: C108 H82 B2 N18 Nd2 O8
• SMILES: c1(ccn2[n]1[Nd]134([n]5c(ccn5[BH]2n2ccc(c5ccccn5)[n]32)c2ccccn2)[n]2c(ccn2[BH](n2ccc(c3ccccn3)[n]12)n1ccc(c2ccccn2)[n]41)c1ccccn1)c1ccccn1.[Nd]1234(OC(=CC(c5ccccc5)=[O]2)c2ccccc2)(OC(=CC(c2ccccc2)=[O]1)c1ccccc1)(OC(=CC(=[O]3)c1ccccc1)c1ccccc1)OC(=CC(=[O]4)c1ccccc1)c1ccccc1
• Title of publication: Structural and near-IR photophysical studies on ternary lanthanide complexes containing poly(pyrazolyl)borate and 1,3-diketonate ligands.
• Authors of publication: Davies, Graham M.; Aarons, Rebecca J.; Motson, Graham R.; Jeffery, John C.; Adams, Harry; Faulkner, Stephen; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1136 - 1144
• a: 11.8548 ± 0.0014 Å
• b: 12.9275 ± 0.0015 Å
• c: 15.7597 ± 0.0019 Å
• α: 86.82 ± 0.002°
• β: 88.945 ± 0.002°
• γ: 72.779 ± 0.002°
• Cell volume: 2303.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No