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Information card for entry 4089013
Preview
| Coordinates | 4089013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H91 B |
|---|---|
| Calculated formula | C56 H91 B |
| SMILES | c1(c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC)Bc1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC |
| Title of publication | Synthesis and Structural Characteristics of Discrete Organoboron and Organoaluminum Hydrides Incorporating Bulky Eind Groups |
| Authors of publication | Murosaki, Takahiro; Kaneda, Shohei; Maruhashi, Ryota; Sadamori, Kazuya; Shoji, Yoshiaki; Tamao, Kohei; Hashizume, Daisuke; Hayakawa, Naoki; Matsuo, Tsukasa |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 19 |
| Pages of publication | 3397 |
| a | 11.919 ± 0.0011 Å |
| b | 19.234 ± 0.0017 Å |
| c | 21.53 ± 0.002 Å |
| α | 90° |
| β | 100.044 ± 0.0013° |
| γ | 90° |
| Cell volume | 4860.1 ± 0.8 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 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. |
4089013.cif |
| 237921 | 2019-11-24 | cif/ Adding structures of 4089012, 4089013, 4089014, 4089015, 4089016, 4089017, 4089018, 4089019 via cif-deposit CGI script. |
4089013.cif |
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Users of the data should acknowledge the original authors of the
structural data.