Crystallography Open Database

Information card for entry 7050745

Preview

Coordinates	7050745.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	N,N'-Bis(2-pyridyl)-1,4-diaminobenzene, polymorph beta
Formula	C16 H14 N4
Calculated formula	C16 H14 N4
SMILES	c1c(ccc(c1)Nc1ccccn1)Nc1ncccc1
Title of publication	Supramolecular structures formed by 2-aminopyridine derivatives.
Authors of publication	Bensemann, Igor; Gdaniec, Maria; Połoński, Tadeusz
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	4
Pages of publication	448
a	7.454 ± 0.001 Å
b	8.991 ± 0.002 Å
c	19.477 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1305.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
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.	7050745.cif
180061	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 7/05/07.	7050745.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050745.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050745.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7050745.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.	7050745.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.	7050745.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	7050745.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/'	7050745.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050745.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.	7050745.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)	7050745.cif