Information card for entry 4071991

Structure parameters

• Formula: C18 H39 B3 N6
• Calculated formula: C18 H39 B3 N6
• SMILES: c1(cc(cc(c1)B(N(C)C)N(C)C)B(N(C)C)N(C)C)B(N(C)C)N(C)C
• 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: 8.507 ± 0.0011 Å
• b: 10.052 ± 0.0013 Å
• c: 15.1233 ± 0.0017 Å
• α: 85.667 ± 0.01°
• β: 78.556 ± 0.01°
• γ: 66.589 ± 0.009°
• Cell volume: 1163.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No