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Information card for entry 4021628
Preview
| Coordinates | 4021628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H25 B F2 N4 O4 |
|---|---|
| Calculated formula | C23 H25 B F2 N4 O4 |
| SMILES | [B]1(F)(F)n2c(c(C)c(CC)c2C)C(=C2[N]1=C(C(=C2C)CC)C)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Isocyanate-, Isothiocyanate-, Urea-, and Thiourea-Substituted Boron Dipyrromethene Dyes as Fluorescent Probes |
| Authors of publication | Raymond Ziessel; Laure Bonardi; Pascal Retailleau; Gilles Ulrich |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 3093 - 3102 |
| a | 13.345 ± 0.003 Å |
| b | 8.431 ± 0.004 Å |
| c | 41.094 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4624 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | Cukα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277840 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4021628.cif |
| 201982 | 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. |
4021628.cif |
| 178394 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/17. |
4021628.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021628.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021628.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021628.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021628.cif |
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Users of the data should acknowledge the original authors of the
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