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Information card for entry 7038548
Preview
Coordinates | 7038548.cif |
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Original paper (by DOI) | HTML |
Common name | Ni(TPAP)(CO)2 |
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Chemical name | [Nickle (0) dicarbonyl-(2,8,9-tri(2-pyridinemethyl)-2,3,8,9-tetraaza-1-phosphabicyclo-[3,3,3]undecane)] |
Formula | C26 H30 N7 Ni O2 P |
Calculated formula | C26 H30 N7 Ni O2 P |
SMILES | [Ni]1([P]23N(CCN(CCN2Cc2ncccc2)CCN3Cc2[n]1cccc2)Cc1ncccc1)(C#[O])C#[O] |
Title of publication | Electronic and steric Tolman parameters for proazaphosphatranes, the superbase core of the tri(pyridylmethyl)azaphosphatrane (TPAP) ligand. |
Authors of publication | Thammavongsy, Zachary; Kha, Ivy M.; Ziller, Joseph W.; Yang, Jenny Y. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 24 |
Pages of publication | 9853 - 9859 |
a | 12.8799 ± 0.0006 Å |
b | 14.0169 ± 0.0007 Å |
c | 15.4714 ± 0.0007 Å |
α | 90° |
β | 109.663 ± 0.001° |
γ | 90° |
Cell volume | 2630.3 ± 0.2 Å3 |
Cell temperature | 88 ± 2 K |
Ambient diffraction temperature | 88 ± 2 K |
Number of distinct elements | 6 |
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 | 0.038 |
Residual factor for significantly intense reflections | 0.0291 |
Weighted residual factors for significantly intense reflections | 0.0753 |
Weighted residual factors for all reflections included in the refinement | 0.0776 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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