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Information card for entry 8102650
Preview
| Coordinates | 8102650.cif |
|---|
| Chemical name | Bi~2~(5-Br-PT)~6~?DMF [Br-HPT = bromine substituted 1-hydroxy-2(1H)-pyridinethione] |
|---|---|
| Formula | C33 H25 Bi2 Br6 N7 O7 S6 |
| Calculated formula | C33 H25 Bi2 Br6 N7 O7 S6 |
| SMILES | [Bi]1234([O]([Bi]567([O]1=n1c(S5)ccc(Br)c1)([O]=n1c(S6)ccc(Br)c1)[O]=n1c(S7)ccc(Br)c1)=n1c(S2)ccc(Br)c1)([O]=n1c(S3)ccc(Br)c1)[O]=n1c(S4)ccc(Br)c1.N(C=O)(C)C |
| Title of publication | Crystal structure of 5-bromo-1-hydroxy-2(1H)pyridinethionedibismuth(III) — dimethylformamid (1:1), Bi2(C5H3BrNOS)6 · C3H7NO |
| Authors of publication | De-Zhong Niu; Lin Yao; De-Liang Ma; Hao Ding; Rui Sun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 277 |
| a | 13.4841 ± 0.0011 Å |
| b | 13.6309 ± 0.0012 Å |
| c | 15.2493 ± 0.0014 Å |
| α | 94.434 ± 0.001° |
| β | 114.215 ± 0.002° |
| γ | 107.841 ± 0.002° |
| Cell volume | 2365.8 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1128 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1724 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102650.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102650.cif |
| 13389 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102650 via cif-deposit CGI script. |
8102650.cif |
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