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Information card for entry 4074651
Preview
| Coordinates | 4074651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(Me4C2Cp2CrCN)2Fec] + C6H6 |
|---|---|
| Formula | C50 H54 Cr2 Fe N2 |
| Calculated formula | C50 H54 Cr2 Fe N2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[c]61C(C([c]17[cH]8[cH]9[cH]%10[cH]1[Cr]23456789%10C#[N][c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)[N]#C[Cr]123456789[cH]%10[cH]1[cH]2[cH]3[c]4%10C(C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)(C)C)(C)C)(C)C.c1ccccc1 |
| 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 | 12.8945 ± 0.0005 Å |
| b | 13.3213 ± 0.0005 Å |
| c | 13.4444 ± 0.0005 Å |
| α | 69.17 ± 0.01° |
| β | 68.65 ± 0.01° |
| γ | 71.84 ± 0.01° |
| Cell volume | 1965.8 ± 0.2 Å3 |
| Cell temperature | 81 ± 2 K |
| Ambient diffraction temperature | 81 ± 2 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 | 0.1093 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| 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. |
4074651.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074651.cif |
| 48632 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074651 via cif-deposit CGI script. |
4074651.cif |
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Users of the data should acknowledge the original authors of the
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