Information card for entry 4313026

Structure parameters

• Formula: C48 H40 B N6 Tl
• Calculated formula: C48 H40 B N6 Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(c(c4)c1ccccc1)Cc1ccccc1)n1[n]2c(c(c1)c1ccccc1)Cc1ccccc1)cc(c3Cc1ccccc1)c1ccccc1
• 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: 11.726 ± 0.002 Å
• b: 18.278 ± 0.003 Å
• c: 20.322 ± 0.007 Å
• α: 107.213 ± 0.016°
• β: 91.78 ± 0.03°
• γ: 100.238 ± 0.014°
• Cell volume: 4078 ± 1.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No