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Information card for entry 4081039
Preview
Coordinates | 4081039.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H33 B Cl Ir N4 O |
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Calculated formula | C28 H33 B Cl Ir N4 O |
SMILES | [Ir]12345([n]6n([B](c7ccccc7)(c7ccccc7)[OH]5)ccc6)([c]5([c]2([c]3([c]4([c]15C)C)C)C)C)[n]1[nH]ccc1.[Cl-] |
Title of publication | Boron Functionalization and Unusual B‒C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp) |
Authors of publication | Pettinari, Riccardo; Pettinari, Claudio; Marchetti, Fabio; Monari, Magda; Mosconi, Edoardo; De Angelis, Filippo |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 14 |
Pages of publication | 3895 |
a | 8.6171 ± 0.0005 Å |
b | 27.2311 ± 0.0016 Å |
c | 12.2372 ± 0.0007 Å |
α | 90° |
β | 98.201 ± 0.001° |
γ | 90° |
Cell volume | 2842.1 ± 0.3 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0677 |
Residual factor for significantly intense reflections | 0.0337 |
Weighted residual factors for significantly intense reflections | 0.0667 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4081039.html
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