Information card for entry 7009517

Structure parameters

• Formula: C54 H68 B2 F6 La N18 O10 P
• Calculated formula: C48 H63 B2 F6 La N18 O6 P
• SMILES: [La]12345678([O]=C(N9CCCC9)c9[n]4n([BH](n4[n]5c(cc4)C(=[O]1)N1CCCC1)n1[n]6c(cc1)C(=[O]2)N1CCCC1)cc9)[O]=C(N1CCCC1)c1[n]7n([BH](n2[n]8c(cc2)C(=[O]3)N2CCCC2)n2[nH+]c(cc2)C(=O)N2CCCC2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hydrotris[3-(carboxypyrrolidido)pyrazol-1-yl]borate, the first proven N3O3-hexadentate homoscorpionate ligand
• Authors of publication: Rheingold, Arnold L.; Incarvito, Christopher D.; Trofimenko, Swiatoslaw
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1233
• a: 25.7439 ± 0.0003 Å
• b: 19.9574 ± 0.0002 Å
• c: 25.715 ± 0.0003 Å
• α: 90°
• β: 101.106 ± 0.0005°
• γ: 90°
• Cell volume: 12964.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2581
• Weighted residual factors for all reflections included in the refinement: 0.2616
• Goodness-of-fit parameter for all reflections included in the refinement: 2.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No