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Information card for entry 2019599
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| Coordinates | 2019599.cif |
|---|---|
| Structure factors | 2019599.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Oxo-5,10,15,20-tetraphenyl-7-oxaporphyrin <i>N</i>^24^-oxide |
|---|---|
| Formula | C43 H28 N4 O3 |
| Calculated formula | C42.9998 H28 N3.9998 O2.9996 |
| Title of publication | Oxazolochlorins. 14. 8-Oxo-5,10,15,20-tetraphenyl-7-oxaporphyrin <i>N</i>^24^-oxide |
| Authors of publication | Zeller, Matthias; Banerjee, Subhadeep; Brückner, Christian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 707 - 711 |
| a | 6.3512 ± 0.0012 Å |
| b | 10.405 ± 0.002 Å |
| c | 12.464 ± 0.002 Å |
| α | 95.548 ± 0.003° |
| β | 99.348 ± 0.003° |
| γ | 100.2 ± 0.003° |
| Cell volume | 793.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019599.cif 2019599.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019599.cif 2019599.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019599.cif 2019599.hkl |
| 121400 | 2014-08-06 | cif/ Updating files of 2019599 Original log message: Adding full bibliography for 2019599.cif. |
2019599.cif 2019599.hkl |
| 117972 | 2014-06-23 | cif/ hkl/ Adding structures of 2019599 via cif-deposit CGI script. |
2019599.cif 2019599.hkl |
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