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Information card for entry 4101553
Preview
| Coordinates | 4101553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H39 B N2 O2 |
|---|---|
| Calculated formula | C32 H39 B N2 O2 |
| Title of publication | Synthesis and photophysical properties of borondipyrromethene dyes bearing aryl substituents at the boron center. |
| Authors of publication | Goze, Christine; Ulrich, Gilles; Mallon, Laura J; Allen, Ben D; Harriman, Anthony; Ziessel, Raymond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 31 |
| Pages of publication | 10231 - 10239 |
| a | 19.7197 ± 0.0003 Å |
| b | 12.8542 ± 0.0002 Å |
| c | 22.0126 ± 0.0005 Å |
| α | 90° |
| β | 99.871 ± 0.005° |
| γ | 90° |
| Cell volume | 5497.2 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.12 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections | 0.202 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections | 1.589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101553.cif |
| 178761 | 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 4/10/15. |
4101553.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101553.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101553.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. |
4101553.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101553.cif |
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Users of the data should acknowledge the original authors of the
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