Information card for entry 1516241

Structure parameters

• Formula: C34 H32 B2 Cl4 N13 O3 Pr
• Calculated formula: C34 H32 B2 Cl4 N13 O3 Pr
• SMILES: [Pr]1234567([n]8n([BH2]n9[n]2c(cc9)c2[n]3cccc2)ccc8c2[n]1cccc2)([n]1n([BH2]n2[n]5c(cc2)c2[n]6cccc2)ccc1c1[n]4cccc1)ON(=[O]7)=O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Photophysical properties of Pr(III) and Er(III) complexes of poly(pyrazolyl)borates.
• Authors of publication: Davies, Graham M.; Adams, Harry; Pope, Simon J. A.; Faulkner, Stephen; Ward, Michael D.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2005
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 829 - 834
• a: 10.414 ± 0.003 Å
• b: 21.894 ± 0.005 Å
• c: 17.805 ± 0.004 Å
• α: 90°
• β: 99.73 ± 0.004°
• γ: 90°
• Cell volume: 4001.2 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No