Crystallography Open Database

Information card for entry 4000345

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Coordinates	4000345.cif

Structure parameters

Formula	C22 H45 Cl N2 O
Calculated formula	C22 H43 Cl N2 O
SMILES	CCCCCCCCCCCCCCCCCCn1cc[n+](c1)C.O.[Cl-]
Journal of publication	Chemistry of Materials
Year of publication	2003
a	7.2902 ± 0.0015 Å
b	8.3757 ± 0.0017 Å
c	61.789 ± 0.013 Å
α	88.085 ± 0.003°
β	89.908 ± 0.003°
γ	71.268 ± 0.003°
Cell volume	3570.8 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.6867 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000345.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4000345.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4000345.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000345.cif
1043	2010-03-18	Fixed tags from unrecognised-tag list	4000345.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.	4000345.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/'	4000345.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000345.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.	4000345.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)	4000345.cif