Information card for entry 7009516

Structure parameters

• Formula: C24 H31 B N9 O3 Tl
• Calculated formula: C24 H31 B N9 O3 Tl
• SMILES: [Tl]12[n]3n(ccc3C(=O)N3CCCC3)[BH](n3[n]1c(cc3)C(=O)N1CCCC1)n1[n]2c(cc1)C(=O)N1CCCC1
• 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: 34.899 ± 0.004 Å
• b: 9.2258 ± 0.0014 Å
• c: 17.409 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5605.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.0882
• Goodness-of-fit parameter for all reflections: 0.625
• Goodness-of-fit parameter for significantly intense reflections: 0.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No