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Information card for entry 9012768
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| Coordinates | 9012768.cif |
|---|---|
| External links | AMCSD; ChemSpider |
| Mineral name | Simonellite |
|---|---|
| Formula | C19 H24 |
| Calculated formula | C19 |
| SMILES | C1(CCCc2c1ccc1cc(ccc21)C(C)C)(C)C |
| Title of publication | The X-ray crystal and molecular structure of an organic mineral: simonellite, C19H24 Locality: synthetic |
| Authors of publication | Foresti, E.; Riva di Sanseverino, L. |
| Journal of publication | Atti della Accademia Nazionale dei Lincei |
| Year of publication | 1969 |
| Journal volume | 47 |
| Pages of publication | 41 - 54 |
| a | 9.231 Å |
| b | 9.134 Å |
| c | 36.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3036.22 Å3 |
| Number of distinct elements | 2 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P n a a |
| Hall space group symbol | -P 2ac 2bc |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284046 (current) | 2023-05-28 | cif/9/ (saulius@tasmanijos-velnias) Commiting those range 9 files with previously unidentified atoms (like 'Wat' or 'Ob') for which declared and calculated formulae differ at most in the number of hydrogen atoms. |
9012768.cif |
| 282067 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding AMCSD ID to the '_cod_related_entry_' data loop. |
9012768.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
9012768.cif |
| 202019 | 2017-10-14 | cif/ Marking COD entries in range 9 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
9012768.cif |
| 85285 | 2013-05-05 | cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs. |
9012768.cif |
| 77586 | 2013-03-28 | cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ | cif_filter --add-cif-header $C \ | sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013) |
9012768.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9012768.cif |
| 20519 | 2011-06-11 | smi/* and cif/* Adding SMILES for all structures with nel=1 in the mysql entries, supossed to be pure elements. For most of them, just the element symbol remains since SMILES strings and substructure search makes no sense for compact packed structures. Only for molecularly defined substances (for example cyclosulphur moieties) a proper SMILES string has been defined. This does not add too much funcionality to substructure search but flags a large number of structures as "SMILES done". Some of them were found to be not pure elements (carbides, boranes, hydrocarbons) but were added anyway. CIF files and SQL entries have been fixed for these as well as for other with obviously wrong formulas. |
9012768.cif |
| 1210 | 2010-06-10 | cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers. |
9012768.cif |
| 1071 | 2010-04-10 | cif/9/ Updating COD entries from AMCSD, processed in the AMCSD-resynchronisation-2009.06.24/ directory. Entries are updated if they could be unambiguously mapped to a unique COD number by automatic search scripts in AMCSD-resynchronisation-2009.06.24/. |
9012768.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. |
9012768.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
9012768.cif |
| 649 | 2009-04-18 | Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/. |
9012768.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.