Crystallography Open Database

Information card for entry 7050214

Preview

Coordinates	7050214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Br3 N3 O3
Calculated formula	C21 H12 Br3 N3 O3
SMILES	c1(nc(nc(n1)Oc1ccc(cc1)Br)Oc1ccc(cc1)Br)Oc1ccc(Br)cc1
Title of publication	Modification of channel structures by fluorination
Authors of publication	Katharina Reichenbächer; Heike I. Süss; Helen Stoeckli-Evans; Silvia Bracco; Piero Sozzani; Edwin Weber; Jürg Hulliger
Journal of publication	New J. Chem.
Year of publication	2004
Journal volume	28
Journal issue	3
Pages of publication	393 - 397
a	23.869 ± 0.002 Å
b	23.869 ± 0.002 Å
c	6.4684 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3191.5 ± 0.5 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180056 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/02.	7050214.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 {}'	7050214.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050214.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050214.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050214.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.	7050214.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050214.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/'	7050214.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050214.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.	7050214.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)	7050214.cif