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Information card for entry 4112109
Preview
Coordinates | 4112109.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H37 Cl N4 Ni O7 |
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Calculated formula | C45 H37 Cl N4 Ni O7 |
SMILES | [Ni]1234(OC(=C(O)C(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-] |
Title of publication | Aliphatic Carbon-Carbon Bond Cleavage Reactivity of a Mononuclear Ni(II)cis-β-Keto-Enolate Complex in the Presence of Base and O2: A Model Reaction for Acireductone Dioxygenase (ARD) |
Authors of publication | Ewa Szajna; Atta M. Arif; Lisa M. Berreau |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 17186 - 17187 |
a | 11.5868 ± 0.0002 Å |
b | 14.0426 ± 0.0004 Å |
c | 23.9382 ± 0.0005 Å |
α | 90° |
β | 101.095 ± 0.0015° |
γ | 90° |
Cell volume | 3822.16 ± 0.15 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 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 | 0.0968 |
Residual factor for significantly intense reflections | 0.052 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1326 |
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 | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4112109.html
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