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Information card for entry 4073004
Preview
| Coordinates | 4073004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H24 I2 Si Zr |
|---|---|
| Calculated formula | C16 H24 I2 Si Zr |
| SMILES | [Zr]12345678(I)(I)([cH]9[cH]1[c]2([Si](C)(C)C)[cH]3[cH]4C9(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Silyl Substitution Effects on Metal−Pentadienyl Bonding: Synthesis, Structure, Photoelectron Spectroscopy, and Electronic Structure of a High-Valent Half-Open Zirconocene |
| Authors of publication | Rajapakshe, Asha; Basta, Rehan; Arif, Atta M.; Ernst, Richard D.; Lichtenberger, Dennis L. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 11 |
| Pages of publication | 2867 |
| a | 34.791 ± 0.0013 Å |
| b | 8.2349 ± 0.0003 Å |
| c | 13.8927 ± 0.0005 Å |
| α | 90° |
| β | 94.727 ± 0.002° |
| γ | 90° |
| Cell volume | 3966.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0576 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178619 (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 4/07/30. |
4073004.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073004.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073004.cif |
| 46116 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073004 via cif-deposit CGI script. |
4073004.cif |
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Users of the data should acknowledge the original authors of the
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