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Information card for entry 4024680
Preview
| Coordinates | 4024680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 Br2 N4 Zn |
|---|---|
| Calculated formula | C22 H16 Br2 N4 Zn |
| SMILES | [Zn]123n4c5C=C6C(CC(=[N]36)C=c3n2c(=Cc2[n]1c(=Cc4c(c5)Br)cc2)cc3Br)(C)C |
| Title of publication | Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins |
| Authors of publication | Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5276 - 5289 |
| a | 7.5931 ± 0.0002 Å |
| b | 11.5663 ± 0.0004 Å |
| c | 11.808 ± 0.0004 Å |
| α | 100.717 ± 0.0018° |
| β | 91.5492 ± 0.0018° |
| γ | 108.88 ± 0.0018° |
| Cell volume | 959.87 ± 0.05 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1011 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178425 (current) | 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 4/02/46. |
4024680.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024680.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024680.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. |
4024680.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024680.cif |
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