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Information card for entry 4082925
Preview
| Coordinates | 4082925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 5 |
|---|---|
| Formula | C16 H11 Mn N4 O3 |
| Calculated formula | C16 H11 Mn N4 O3 |
| SMILES | [Mn]1234([c]5([cH]1[cH]2[cH]3[cH]45)n1nnc(c1)c1cc(N)ccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Cymantrene‒Triazole “Click” Products: Structural Characterization and Electrochemical Properties |
| Authors of publication | Day, David P.; Dann, Thomas; Hughes, David. L.; Oganesyan, Vasily S.; Steverding, Dietmar; Wildgoose, Gregory G. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 18 |
| Pages of publication | 4687 |
| a | 5.8394 ± 0.0003 Å |
| b | 9.7556 ± 0.0005 Å |
| c | 13.9033 ± 0.0008 Å |
| α | 106.742 ± 0.005° |
| β | 94.508 ± 0.004° |
| γ | 102.614 ± 0.004° |
| Cell volume | 731.61 ± 0.07 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082925.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4082925.cif |
| 108700 | 2014-04-02 | cif/ Adding structures of 4082924, 4082925 via cif-deposit CGI script. |
4082925.cif |
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Users of the data should acknowledge the original authors of the
structural data.