Crystallography Open Database

Information card for entry 7100092

Preview

Coordinates	7100092.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nonamethylene-(R,S)-(±)-bis(3,3,3-trifluorolactate) hexane ether H2O mixed solvate
Formula	C21 H36 F6 O6
Calculated formula	C15 H22 F6 O6
SMILES	C([C@@H](C(=O)OCCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)(F)F
Journal of publication	Chemical Communications
Year of publication	2005
a	15.7479 ± 0.0005 Å
b	27.1355 ± 0.001 Å
c	5.0309 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2149.84 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	7100092.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100092.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100092.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.	7100092.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/'	7100092.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100092.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.	7100092.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)	7100092.cif