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Information card for entry 8100754
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| Coordinates | 8100754.cif |
|---|
| Formula | C38 H51 N5 O9 P2 S2 |
|---|---|
| Calculated formula | C38 H51 N5 O9 P2 S2 |
| SMILES | N1(P(Nc2c(OCCOCCOCCOc3c1cccc3)cccc2)(=S)NCC)P1(Nc2c(OCCOCCOCCOc3c(N1)cccc3)cccc2)=S.O |
| Title of publication | Crystal structure of ethyl-{3-thioxo-2-(3-thioxo-11,14,17,20-tetraoxa- 2,4-diaza-3λ^5^-phospha-tricyclo [19.4.0.0^5,10^]pentacosa-1 (25),5(10),6,8,21,23-hexaene-3-yl)-11,14,17,20-tetraoxa-2,4-diaza- 3λ^5^-phospha-tricyclo-[19.4.0.0^5,10^]pentacosa-1(25),5(10), 6,8,21,23-hexaene-3-yl}-amine monohydrate, (C~38~H~49~N~5~O~8~P~2~S~2~) · H~2~O |
| Authors of publication | Tinant, Bernard; Declercq, Jean-Paul; Mulatier, Jean-Christophe; Dutasta, Jean-Pierre |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2002 |
| Journal volume | 217 |
| Journal issue | 4 |
| Pages of publication | 510 - 512 |
| a | 9.444 ± 0.002 Å |
| b | 11.017 ± 0.003 Å |
| c | 21.138 ± 0.005 Å |
| α | 79.23 ± 0.02° |
| β | 84.09 ± 0.02° |
| γ | 71.35 ± 0.03° |
| Cell volume | 2044.9 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8100754.cif |
| 103378 | 2014-03-04 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100754.cif |
| 100680 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes. |
8100754.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100754.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. |
8100754.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
8100754.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100754.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
8100754.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
8100754.cif |
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Users of the data should acknowledge the original authors of the
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