Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150197
Preview
| Coordinates | 7150197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | imine |
|---|---|
| Chemical name | 8(R),13(R),23(S),28(S),38(R),43(R),53(S),58(S)- 7,14,22,29,37,44,52,59,61,62,63,64-dodecaazananocyclo [55.3.1.1^16,20^.1^31,35^.1^46,50^.0^8,13^.0^23,28^.0^38,43^.0^53,58^] -tetrahexaconta- 1(61),2,4,6,14,16(62),17,19,21,29,31(63),32,34,44,46(64),47,49,51,59 -eicosaene |
| Formula | C52 H60 N12 |
| Calculated formula | C52 H60 N12 |
| SMILES | c12cccc(C=N[C@@H]3[C@@H](N=Cc4nc(ccc4)C=N[C@H]4[C@H](N=Cc5cccc(C=N[C@H]6CCCC[C@@H]6N=Cc6nc(ccc6)C=N[C@@H]6CCCC[C@H]6N=C2)n5)CCCC4)CCCC3)n1 |
| Title of publication | New 2+2, 3+3 and 4+4 macrocycles derived from 1,2-diaminocyclohexane and 2,6-diformylpyridine. |
| Authors of publication | Gregoliński, Janusz; Lisowski, Jerzy; Lis, Tadeusz |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2005 |
| Journal volume | 3 |
| Journal issue | 17 |
| Pages of publication | 3161 - 3166 |
| a | 15.577 ± 0.004 Å |
| b | 30.563 ± 0.009 Å |
| c | 5.46 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2599.4 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.1073 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180287 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/01. |
7150197.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150197.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150197.cif |
| 1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7150197.cif |
| 1648 | 2010-10-21 | cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ | while read -a line; \ do \ L=$(echo ${line[1]} \ | awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 | tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format). |
7150197.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. |
7150197.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/' |
7150197.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150197.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. |
7150197.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) |
7150197.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.