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Information card for entry 4070231
Preview
Coordinates | 4070231.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C85 H110 K2 Mn3 N6 O23 |
---|---|
Calculated formula | C85 H110 K2 Mn3 N6 O23 |
SMILES | [C@]1(C(C)(C)C)([Mn]2([n]3cc4c5[c]6(cccc5)[C@@](c5ccccc5)(C(C)(C)C)[Mn]6([n]4cc3c3cccc[c]123)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c1ccccc1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8.C([Mn](C#[O])(C#[O])(C#[O])C#[O])#[O].[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8 |
Title of publication | Radical Anions of Metallo-organic Diazines: Structural, Spectroscopic, and Theoretical Investigation of a Pyrazyl Radical Anion |
Authors of publication | Choua, Sylvie; Djukic, Jean-Pierre; Dalléry, Jérôme; Welter, Richard; Turek, Philippe; Ricard, Louis |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 21 |
Pages of publication | 6194 |
a | 18.05 ± 0.001 Å |
b | 12.672 ± 0.001 Å |
c | 19.071 ± 0.001 Å |
α | 90° |
β | 92.456 ± 0.001° |
γ | 90° |
Cell volume | 4358.1 ± 0.5 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.0813 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.0874 |
Weighted residual factors for all reflections included in the refinement | 0.0997 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 0.71069 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/4070231.html
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