Information card for entry 7014082

Structure parameters

• Formula: C46 H36 B Gd N6 O4
• Calculated formula: C46 H36 B Gd N6 O4
• SMILES: [Gd]12345(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)[n]1n(ccc1c1[n]4cccc1)[BH2]n1ccc([n]51)c1[n]3cccc1
• 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: 19.2403 ± 0.0018 Å
• b: 26.613 ± 0.002 Å
• c: 17.8124 ± 0.0016 Å
• α: 90°
• β: 117.174 ± 0.001°
• γ: 90°
• Cell volume: 8114 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No