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Information card for entry 4074650
Preview
| Coordinates | 4074650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Me4C2Cp2CrCNC6H4NCCrCp2C2Me4 |
|---|---|
| Formula | C40 H44 Cr2 N2 |
| Calculated formula | C40 H44 Cr2 N2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[c]61C(C)(C([c]17[cH]8[cH]9[cH]%10[cH]1[Cr]23456789%10C#[N]c1ccc([N]#C[Cr]23456789%10[cH]%11[cH]2[cH]3[cH]4[c]5%11C(C([c]26[cH]7[cH]8[cH]9[cH]%102)(C)C)(C)C)cc1)(C)C)C |
| 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 | 10.551 ± 0.009 Å |
| b | 9.168 ± 0.008 Å |
| c | 17.063 ± 0.018 Å |
| α | 90° |
| β | 107.79 ± 0.04° |
| γ | 90° |
| Cell volume | 1572 ± 3 Å3 |
| Cell temperature | 81 ± 2 K |
| Ambient diffraction temperature | 81 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1412 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| 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. |
4074650.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074650.cif |
| 48631 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074650 via cif-deposit CGI script. |
4074650.cif |
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Users of the data should acknowledge the original authors of the
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