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Information card for entry 4023033
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| Coordinates | 4023033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2^3^-<i>tert</i>-butyl-8,12,13,17-tetraethyl-7,18-dimethylazuliporphyrin |
|---|---|
| Formula | C40 H45 N3 |
| Calculated formula | C40 H45 N3 |
| Title of publication | Syntheses and Reactivity of meso-Unsubstituted Azuliporphyrins Derived from 6-tert-Butyl- and 6-Phenylazulene |
| Authors of publication | Timothy D. Lash; Jessica A. El-Beck; Gregory M. Ferrence |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 8402 - 8415 |
| a | 10.2118 ± 0.0008 Å |
| b | 12.0005 ± 0.001 Å |
| c | 13.2831 ± 0.0011 Å |
| α | 87.9668 ± 0.0015° |
| β | 74.7962 ± 0.0015° |
| γ | 88.7667 ± 0.0016° |
| Cell volume | 1569.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178409 (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 4/02/30. |
4023033.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023033.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023033.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4023033.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. |
4023033.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4023033.cif |
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Users of the data should acknowledge the original authors of the
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