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Information card for entry 4084354
Preview
| Coordinates | 4084354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H55 N Zr |
|---|---|
| Calculated formula | C37 H55 N Zr |
| SMILES | [Zr]123456789([C](=C=C(C(C)(C)C)C(C)(C)C)=[C]1=C=C(C(C)(C)C)C(C)(C)C)(C#[N]C(C)(C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | Haptotropic Shift of [5]Cumulenes in Zirconocene Complexes and Effects of Steric Factors |
| Authors of publication | Suzuki, Noriyuki; Yoshitani, Takao; Inoue, Shota; Hashizume, Daisuke; Yoshida, Hajime; Tezuka, Meguru; Ida, Keisuke; Nagashima, Sayoko; Chihara, Teiji; Kobayashi, Osamu; Nanbu, Shinkoh; Masuyama, Yoshiro |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 19 |
| Pages of publication | 5220 |
| a | 10.6733 ± 0.0009 Å |
| b | 21.1693 ± 0.0019 Å |
| c | 16.3627 ± 0.0016 Å |
| α | 90° |
| β | 107.894 ± 0.0016° |
| γ | 90° |
| Cell volume | 3518.3 ± 0.6 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178732 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/43. |
4084354.cif |
| 127219 | 2014-11-12 | cif/ Updating files of 4084349, 4084350, 4084351, 4084352, 4084353, 4084354, 4084355, 4084356 Original log message: Adding full bibliography for 4084349--4084356.cif. |
4084354.cif |
| 123318 | 2014-09-07 | cif/ Adding structures of 4084349, 4084350, 4084351, 4084352, 4084353, 4084354, 4084355, 4084356 via cif-deposit CGI script. |
4084354.cif |
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Users of the data should acknowledge the original authors of the
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