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Information card for entry 7243367
Preview
Coordinates | 7243367.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C43 H53 N5 Ni2 O10 S |
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Calculated formula | C43 H53 N5 Ni2 O10 S |
Title of publication | Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(ii) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond |
Authors of publication | Roy, Sourav; Sutradhar, Dipankar; Drew, Michael G. B.; Chattopadhyay, Shouvik |
Journal of publication | CrystEngComm |
Year of publication | 2021 |
Journal volume | 23 |
Journal issue | 38 |
Pages of publication | 6724 - 6735 |
a | 12.2879 ± 0.0011 Å |
b | 13.4691 ± 0.0013 Å |
c | 15.8572 ± 0.0015 Å |
α | 67.268 ± 0.009° |
β | 89.258 ± 0.008° |
γ | 63.953 ± 0.009° |
Cell volume | 2135.5 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1468 |
Residual factor for significantly intense reflections | 0.0798 |
Weighted residual factors for significantly intense reflections | 0.1759 |
Weighted residual factors for all reflections included in the refinement | 0.2123 |
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/7243367.html
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Users of the data should acknowledge the original authors of the
structural data.