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Information card for entry 4107572
Preview
| Coordinates | 4107572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C42 H50 B2 N4 |
|---|---|
| Calculated formula | C42 H50 B2 N4 |
| SMILES | [BH]([BH]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes |
| Authors of publication | Yuzhong Wang; Brandon Quillian; Pingrong Wei; Yaoming Xie; Chaitanya S. Wannere; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 3298 - 3299 |
| a | 8.5126 ± 0.0006 Å |
| b | 13.0601 ± 0.0009 Å |
| c | 17.4722 ± 0.0012 Å |
| α | 87.714 ± 0.001° |
| β | 85.218 ± 0.001° |
| γ | 84.179 ± 0.001° |
| Cell volume | 1924.8 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1782 |
| Weighted residual factors for all reflections included in the refinement | 0.2075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4107572.cif |
| 178821 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107572.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107572.cif |
| 55258 | 2012-05-04 | cif/ Adding structures of 4107572 via cif-deposit CGI script. |
4107572.cif |
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Users of the data should acknowledge the original authors of the
structural data.