Crystallography Open Database

Information card for entry 7106302

Preview

Coordinates	7106302.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C32 H26 N6 O4
Calculated formula	C32 H26 N6 O4
SMILES	c1(c(c(c(c(n1)C)C(=O)OCC)c1ccccc1)C#N)/N=N/c1c(c(c(c(n1)C)C(=O)OCC)c1ccccc1)C#N
Title of publication	Synthesis of (E)-diethyl 6,6'-(diazene-1,2-diyl)bis(5-cyano-2-methyl-4-phenylnicotinates), a new type of 2,2'-azopyridine dyes
Authors of publication	da Silva, Daniel Botelho; Samadi, Abdelouahid; Infantes, Lourdes; Carreiras, María do Carmo; Marco-Contelles, José
Journal of publication	Tetrahedron Letters
Year of publication	2010
Journal volume	51
Journal issue	48
Pages of publication	6278 - 6281
a	13.581 Å
b	8.659 Å
c	24.036 Å
α	90°
β	95.24°
γ	90°
Cell volume	2814.77 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.209
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7106302.cif
210845	2018-09-11	cif/7/10/63/ Updating bibliography in entry 7106302.	7106302.cif
210628	2018-09-09	cif/7/10/63/ Updating bibliography in entry 7106302.	7106302.cif
180167	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/63.	7106302.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7106302.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106302.cif
18094	2011-04-22	../uploads/cif-deposit/cod/cif Adding structures of 7106302 via cif-deposit CGI script.	7106302.cif