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Information card for entry 2311894
Preview
Coordinates | 2311894.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Tetra-<i>n</i>-butylammonium (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(2,4-dioxo-1,2,3,4-\ tetrahydropyrimidin-1-ide-6-carboxylato-κ<i>N</i>^1^)cobalt(III) trihydrate |
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Formula | C36 H54 Co N7 O11 |
Calculated formula | C36 H54 Co N7 O11 |
SMILES | [Co]123(N4C(=O)NC(=O)C=C4C(=O)O1)(N1C(=O)NC(=O)C=C1C(=O)O2)[n]1ccccc1c1[n]3cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O |
Title of publication | A phase transition caught in mid-course: independent and concomitant analyses of the monoclinic and triclinic structures of (<sup>n</sup>Bu<sub>4</sub>N)[Co(orotate)<sub>2</sub>(bipy)]·3H<sub>2</sub>O. |
Authors of publication | Castro, Miguel; Falvello, Larry R.; Forcén-Vázquez, Elena; Guerra, Pablo; Al-Kenany, Nuha A; Martínez, Gema; Tomás, Milagros |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | Pt 9 |
Pages of publication | 731 - 742 |
a | 13.0155 ± 0.0015 Å |
b | 9.4028 ± 0.0014 Å |
c | 16.264 ± 0.0017 Å |
α | 88.794 ± 0.011° |
β | 103.054 ± 0.009° |
γ | 88.687 ± 0.011° |
Cell volume | 1937.8 ± 0.4 Å3 |
Cell temperature | 170 ± 1 K |
Ambient diffraction temperature | 170 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0712 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.1549 |
Weighted residual factors for all reflections included in the refinement | 0.1608 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
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/2311894.html
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Users of the data should acknowledge the original authors of the
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