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Information card for entry 8100472
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Coordinates | 8100472.cif |
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Formula | C28 H44 Cl2 Mg N4 O6 |
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Calculated formula | C28 H44 Cl2 Mg N4 O6 |
SMILES | Clc1cc2CN(CCOCCN(Cc3c4O[Mg]567(Oc2c(c1)C[N]5(C)CC[O]6CC[N]7(Cc4cc(c3)Cl)C)[OH2])C)C.O |
Title of publication | Crystal structure of 13,27-dichloro-29,30-dihydroxy-3,9,17,23-tetramethyl- 6,20-dioxa-3,9,17,23-tetraazatri-cyclo[23.3.1.1^11.15^]triaconta-1 (29),11,13,15(30),25,27-hexaene-(aqua)magnesium hydrate, Mg[C~28~H~40~Cl~2~N~4~O~4~(H~2~O)] · H~2~O |
Authors of publication | Nazarenko, Alexander Y.; Dalley, N. Kent; Bradshaw, Jerald S.; Pastushok, Victor N.; Lamb, John D. |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2003 |
Journal volume | 218 |
Journal issue | 4 |
Pages of publication | 569 - 571 |
a | 10.397 ± 0.003 Å |
b | 11.152 ± 0.003 Å |
c | 14.728 ± 0.005 Å |
α | 74.25 ± 0.02° |
β | 80.51 ± 0.02° |
γ | 77 ± 0.02° |
Cell volume | 1591.6 ± 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. |
8100472.cif |
106802 | 2014-03-17 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100472.cif |
100883 | 2014-02-08 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one. |
8100472.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100472.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. |
8100472.cif |
23 | 2008-01-27 | Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ | xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ | tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ | xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ | utf8-to-cif \ | perl -pe "s/€/\\\\/g" \ | fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded. |
8100472.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/' |
8100472.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100472.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. |
8100472.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) |
8100472.cif |
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Users of the data should acknowledge the original authors of the
structural data.