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Information card for entry 4074649
Preview
| Coordinates | 4074649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | FecNCCrCp2C2(H2)Ph2 |
|---|---|
| Formula | C35 H29 Cr Fe N |
| Calculated formula | C35 H29 Cr Fe N |
| SMILES | [Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10[C@@H]([C@H]([c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1)c1ccccc1)C#[N][c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10[C@H]([C@@H]([c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1)c1ccccc1)C#[N][c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | ansa-Chromocene Complexes. 2. Isocyanide Derivatives of Cr(II) and Cr(III), Their Syntheses, X-ray Crystal Structures, and Physical Properties |
| Authors of publication | Shapiro, Pamela J.; Zehnder, Ralph; Foo, David M.; Perrotin, Philippe; Budzelaar, Peter H. M.; Leitch, Sharon; Twamley, Brendan |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 719 |
| a | 7.641 ± 0.003 Å |
| b | 10.176 ± 0.007 Å |
| c | 34.17 ± 0.02 Å |
| α | 90° |
| β | 95.51 ± 0.05° |
| γ | 90° |
| Cell volume | 2645 ± 3 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.105 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178635 (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 4/07/46. |
4074649.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074649.cif |
| 48630 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074649 via cif-deposit CGI script. |
4074649.cif |
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Users of the data should acknowledge the original authors of the
structural data.