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Information card for entry 7042153
Preview
| Coordinates | 7042153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H32 B2 N2 O4 |
|---|---|
| Calculated formula | C25 H32 B2 N2 O4 |
| SMILES | C1(=[B]2(B3OCCO3)OCCO2)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | B-B bond activation and NHC ring-expansion reactions of diboron(4) compounds, and accurate molecular structures of B2(NMe2)4, B2eg2, B2neop2 and B2pin2. |
| Authors of publication | Eck, Martin; Würtemberger-Pietsch, Sabrina; Eichhorn, Antonius; Berthel, Johannes H. J.; Bertermann, Rüdiger; Paul, Ursula S. D.; Schneider, Heidi; Friedrich, Alexandra; Kleeberg, Christian; Radius, Udo; Marder, Todd B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 11 |
| Pages of publication | 3661 - 3680 |
| a | 8.3809 ± 0.0003 Å |
| b | 18.6842 ± 0.0006 Å |
| c | 15.0663 ± 0.0005 Å |
| α | 90° |
| β | 99.245 ± 0.002° |
| γ | 90° |
| Cell volume | 2328.59 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195114 (current) | 2017-04-05 | cif/ Updating files of 7042146, 7042147, 7042148, 7042149, 7042150, 7042151, 7042152, 7042153, 7042154, 7042155, 7042156, 7042157, 7042158, 7042159, 7042160 Original log message: Adding full bibliography for 7042146--7042160.cif. |
7042153.cif |
| 192439 | 2017-02-22 | cif/ Adding structures of 7042146, 7042147, 7042148, 7042149, 7042150, 7042151, 7042152, 7042153, 7042154, 7042155, 7042156, 7042157, 7042158, 7042159, 7042160 via cif-deposit CGI script. |
7042153.cif |
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Users of the data should acknowledge the original authors of the
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