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Information card for entry 7016668
Preview
Coordinates | 7016668.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H35 Cl3 N4 Ni O7 |
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Calculated formula | C40 H35 Cl3 N4 Ni O7 |
SMILES | [Ni]1234(OC(=C(O)C(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3cccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].ClCCl |
Title of publication | Influence of water on the formation of O(2)-reactive divalent metal enolate complexes of relevance to acireductone dioxygenases. |
Authors of publication | Grubel, Katarzyna; Ingle, Gajendrasingh K.; Fuller, Amy L.; Arif, Atta M.; Berreau, Lisa M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 40 |
Pages of publication | 10609 - 10620 |
a | 23.2096 ± 0.0005 Å |
b | 15.9822 ± 0.0004 Å |
c | 11.9687 ± 0.0002 Å |
α | 90° |
β | 117.276 ± 0.0012° |
γ | 90° |
Cell volume | 3946.02 ± 0.15 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 6 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0683 |
Residual factor for significantly intense reflections | 0.0539 |
Weighted residual factors for significantly intense reflections | 0.132 |
Weighted residual factors for all reflections included in the refinement | 0.1445 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7016668.html
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