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Information card for entry 4129222
Preview
Coordinates | 4129222.cif |
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Original paper (by DOI) | HTML |
Formula | C46 H56 B2 Fe N12 Si2 |
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Calculated formula | C46 H56 B2 Fe N12 Si2 |
Title of publication | Formation of third generation poly(pyrazolyl)borate ligands from alkyne coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz = pyrazolyl): pathways toward controlling an iron(II) electronic spin-state crossover. |
Authors of publication | Reger, Daniel L.; Gardinier, James R.; Gemmill, William R.; Smith, Mark D.; Shahin, Ahmed M.; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Journal issue | 7 |
Pages of publication | 2303 - 2316 |
a | 15.297 ± 0.0009 Å |
b | 11.9528 ± 0.0007 Å |
c | 14.1961 ± 0.0008 Å |
α | 90° |
β | 97.659 ± 0.001° |
γ | 90° |
Cell volume | 2572.5 ± 0.3 Å3 |
Cell temperature | 200 ± 1 K |
Ambient diffraction temperature | 200 ± 1 K |
Number of distinct elements | 6 |
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 | 0.0849 |
Residual factor for significantly intense reflections | 0.0638 |
Weighted residual factors for significantly intense reflections | 0.1672 |
Weighted residual factors for all reflections included in the refinement | 0.1803 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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