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Information card for entry 4071985
Preview
Coordinates | 4071985.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H56 B4 N8 |
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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 Å3 |
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 |
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