Information card for entry 7011452

Structure parameters

• Formula: C19 H29 B N6 Pd
• Calculated formula: C19 H29 B N6 Pd
• SMILES: [Pd]123([n]4n([BH](n5[n]1c(cc5C)C)n1nc(cc1C)C)c(cc4C)C)[C](=[CH2]2)(C3)C
• Title of publication: Novel scorpionate ligands devoid of C‒H bonds: BpBr3 and TpBr3
• Authors of publication: Rheingold, Arnold L.; Liable-Sands, Louise M.; Incarvito, Christopher L.; Trofimenko, Swiatoslaw
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 2297
• a: 16.0102 ± 0.0008 Å
• b: 8.4061 ± 0.0004 Å
• c: 17.2544 ± 0.0009 Å
• α: 90°
• β: 114.785 ± 0.001°
• γ: 90°
• Cell volume: 2108.25 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No