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Information card for entry 4509950
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| Coordinates | 4509950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | orthodibromodibenzphenazine |
|---|---|
| Chemical name | 11,12-dibromo-dibenz[a,c]phenazine |
| Formula | C20 H10 Br2 N2 |
| Calculated formula | C20 H10 Br2 N2 |
| SMILES | n1c2cc(Br)c(Br)cc2nc2c1c1ccccc1c1ccccc21 |
| Title of publication | Rational Design of Lamellar π‒π Stacked Organic Crystalline Materials with Short Interplanar Distance |
| Authors of publication | Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wang, Zhihua; Sun, Haoran |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 350 |
| a | 3.8641 ± 0.0009 Å |
| b | 26.562 ± 0.006 Å |
| c | 14.773 ± 0.003 Å |
| α | 90° |
| β | 95.929 ± 0.003° |
| γ | 90° |
| Cell volume | 1508.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0208 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179635 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509950.cif |
| 104147 | 2014-03-10 | cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script. |
4509950.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.