Information card for entry 4071987

Structure parameters

• Formula: C46 H58 B2 Li2 N8 O8
• Calculated formula: C46 H58 B2 Li2 N8 O8
• SMILES: [B](c1ccccc1)(c1ccc([B](c2ccccc2)(n2ccc[n]2[Li]3245[O]6CC[O]2CC[O]4CC[O]5CC6)n2ccc[n]23)cc1)(n1ccc[n]12)n1ccc[n]1[Li]2134[O]2CC[O]1CC[O]3CC[O]4CC2
• Title of publication: Di- and Tritopic Poly(pyrazol-1-yl)borate Ligands: Synthesis, Characterization, and Reactivity toward [Mn(CO)5Br]
• Authors of publication: Morawitz, Thorsten; Zhang, Fan; Bolte, Michael; Bats, Jan W.; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5067
• a: 8.6293 ± 0.0018 Å
• b: 15.113 ± 0.006 Å
• c: 18.731 ± 0.004 Å
• α: 90°
• β: 101.906 ± 0.017°
• γ: 90°
• Cell volume: 2390.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3214
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No