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Information card for entry 7204477
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| Coordinates | 7204477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(phenyl)-(3'-nitrobenzo[d])-(4''-diethylaminobenzo[h])-1,3-dioxa-6-aza-2-boracyclonon-6-ene |
|---|---|
| Formula | C23 H22 B N3 O4 |
| Calculated formula | C23 H22 B N3 O4 |
| SMILES | [B]12([N](=Cc3c(O1)cc(N(CC)CC)cc3)c1c(O2)cc(N(=O)=O)cc1)c1ccccc1 |
| Title of publication | Synthesis, crystal structures, and quadratic nonlinear optical properties in a series of push‒pull boronate derivatives |
| Authors of publication | Horacio Reyes; Blanca M. Muñoz; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima; Pascal G. Lacroix; Keitaro Nakatani |
| Journal of publication | J. Mater. Chem. |
| Year of publication | 2002 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2898 - 2903 |
| a | 11.1674 ± 0.0004 Å |
| b | 7.763 ± 0.0003 Å |
| c | 24.1683 ± 0.0009 Å |
| α | 90° |
| β | 90.73 ± 0.001° |
| γ | 90° |
| Cell volume | 2095.04 ± 0.14 Å3 |
| Cell temperature | 569 ± 2 K |
| Ambient diffraction temperature | 569 ± 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194582 (current) | 2017-03-29 | cif/7/20/44/ (antanas@echidna.ibt.lt) Replacing the "¥" substring with the "'" symbol in the _chemical_name_systematic data items value in entries 7204477, 7204478, 7204479. |
7204477.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7204477.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204477.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204477.cif |
| 7477 | 2011-01-18 | cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors). |
7204477.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204477.cif |
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Users of the data should acknowledge the original authors of the
structural data.