Crystallography Open Database

Information card for entry 7051281

Preview

Coordinates	7051281.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	N,N'-bis(3,5-dinitrophenyl)-3,6,9-trioxaundecanedicarboxamide
Formula	C20 H22 N6 O14
Calculated formula	C20 H22 N6 O14
Title of publication	Unprecedented role of water in self-assembly of potential molecular tweezers
Authors of publication	Sylvie Meyer; Rémy Louis; Bernard Metz; Yvette Agnus; Alexandre Varnek; Maurice Gross
Journal of publication	New J. Chem.
Year of publication	2000
Journal volume	24
Journal issue	6
Pages of publication	371 - 376
a	7.994 ± 0.001 Å
b	21.67 ± 0.003 Å
c	14.741 ± 0.003 Å
α	90°
β	101.91 ± 0.01°
γ	90°
Cell volume	2498.6 ± 0.7 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051281.cif
180066	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 7/05/12.	7051281.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7051281.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051281.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051281.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.	7051281.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.	7051281.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.	7051281.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/'	7051281.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051281.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.	7051281.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)	7051281.cif