Information card for entry 4313025

Structure parameters

• Formula: C33 H34 B N6 Tl
• Calculated formula: C33 H34 B N6 Tl
• SMILES: [Tl]12[n]3c(cc(C)n3[BH](n3c(C)cc(Cc4ccccc4)[n]13)n1c(C)cc(Cc3ccccc3)[n]21)Cc1ccccc1
• Title of publication: The Effect of a 3-Benzyl Group on the Coordination Chemistry of Homoscorpionate Ligands
• Authors of publication: Arnold L. Rheingold; Lev. N. Zakharov; Swiatoslaw Trofimenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 827 - 833
• a: 9.1568 ± 0.001 Å
• b: 10.2567 ± 0.0012 Å
• c: 16.9343 ± 0.0019 Å
• α: 74.781 ± 0.003°
• β: 88.472 ± 0.002°
• γ: 82.112 ± 0.002°
• Cell volume: 1520.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No