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Information card for entry 4089435
Preview
Coordinates | 4089435.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H52 N2 Ni O3 |
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Calculated formula | C38 H52 N2 Ni O3 |
SMILES | [Ni](=C1N(C=CN1c1c(cccc1C(CC)CC)C(CC)CC)c1c(cccc1C(CC)CC)C(CC)CC)(C#[O])(C#[O])C#[O] |
Title of publication | Steric and Electronic Parameters of a Bulky yet Flexible N-Heterocyclic Carbene: 1,3-Bis(2,6-bis(1-ethylpropyl)phenyl)imidazol-2-ylidene (IPent) |
Authors of publication | Collado, Alba; Balogh, János; Meiries, Sebastien; Slawin, Alexandra M. Z.; Falivene, Laura; Cavallo, Luigi; Nolan, Steven P. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 11 |
Pages of publication | 3249 |
a | 8.3859 ± 0.0015 Å |
b | 21.075 ± 0.004 Å |
c | 20.457 ± 0.004 Å |
α | 90° |
β | 101.239 ± 0.005° |
γ | 90° |
Cell volume | 3546.1 ± 1.2 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.0805 |
Weighted residual factors for all reflections included in the refinement | 0.2465 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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