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Information card for entry 4070876
Preview
| Coordinates | 4070876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Mn N O3 |
|---|---|
| Calculated formula | C14 H10 Mn N O3 |
| SMILES | [Mn]12345(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]46)CC(=O)c1cccc[n]51 |
| Title of publication | Linkage Isomerization as a Mechanism for Photochromic Materials: Cyclopentadienylmanganese Tricarbonyl Derivatives with Chelatable Functional Groups |
| Authors of publication | To, Tung T.; Duke III, Charles B.; Junker, Christopher S.; O’brien, Casey M.; Ross Ii, Charles R.; Barnes, Craig E.; Webster, Charles Edwin; Burkey, Theodore J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 2 |
| Pages of publication | 289 |
| a | 14.5944 ± 0.0006 Å |
| b | 5.7378 ± 0.0002 Å |
| c | 15.4263 ± 0.0007 Å |
| α | 90° |
| β | 112.656 ± 0.002° |
| γ | 90° |
| Cell volume | 1192.11 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178597 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08. |
4070876.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070876.cif |
| 77584 | 2013-03-28 | cod/ (inesa@sabalas) Correcting uppercase author names in the rest of the COD CIFs. |
4070876.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070876.cif |
| 42815 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070876 via cif-deposit CGI script. |
4070876.cif |
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Users of the data should acknowledge the original authors of the
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