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Information card for entry 4084356
Preview
| Coordinates | 4084356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H40 |
|---|---|
| Calculated formula | C26 H40 |
| SMILES | C1(=C=C=C=C=C2C(CCCCC2(C)C)(C)C)C(C)(CCCCC1(C)C)C |
| 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 | 10.0699 ± 0.0014 Å |
| b | 9.7803 ± 0.0018 Å |
| c | 11.7524 ± 0.0013 Å |
| α | 90° |
| β | 91.295 ± 0.007° |
| γ | 90° |
| Cell volume | 1157.2 ± 0.3 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 2 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084356.cif |
| 178732 | 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. |
4084356.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. |
4084356.cif |
| 123318 | 2014-09-07 | cif/ Adding structures of 4084349, 4084350, 4084351, 4084352, 4084353, 4084354, 4084355, 4084356 via cif-deposit CGI script. |
4084356.cif |
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Users of the data should acknowledge the original authors of the
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