Information card for entry 4071985

Structure parameters

• Formula: C40 H56 B4 N8
• Calculated formula: C40 H56 B4 N8
• SMILES: c1ccn2[B]3(c4cc([B]5([n]6cccn6[B](c6cccc([B]([n]12)(n1ccc[n]31)C(C)(C)C)c6)([n]1cccn51)C(C)(C)C)C(C)(C)C)ccc4)C(C)(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: 11.585 ± 0.002 Å
• b: 11.753 ± 0.003 Å
• c: 14.228 ± 0.002 Å
• α: 90°
• β: 92.957 ± 0.011°
• γ: 90°
• Cell volume: 1934.7 ± 0.7 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 4
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No