Crystallography Open Database

Information card for entry 7106939

Preview

Coordinates	7106939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,6-di(octadecylamino)-m-quinone
Formula	C43 H81 Cl3 N2 O3
Calculated formula	C43 H81 Cl3 N2 O3
SMILES	O=C1C(=[NH+]CCCCCCCCCCCCCCCCCC)C=C(NCCCCCCCCCCCCCCCCCC)C([O-])=C1.O.C(Cl)(Cl)Cl
Title of publication	Charge-assisted hydrogen bond-directed self-assembly of 4,6-di(octadecylamino)-m-quinone at the liquid‒solid interface
Authors of publication	Yu Fang; Phuong Nguyen; Oleksandr Ivasenko; Maria Paola Aviles; Eskedar Kebede; Mohammad S. Askari; Xavier Ottenwaelder; Ulrich Ziener; Olivier Siri; Louis A. Cuccia
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	11255
a	9.5379 ± 0.0001 Å
b	15.4567 ± 0.0002 Å
c	31.277 ± 0.0004 Å
α	80.414 ± 0.001°
β	89.342 ± 0.001°
γ	87.051 ± 0.001°
Cell volume	4540.57 ± 0.1 Å³
Cell temperature	116 ± 2 K
Ambient diffraction temperature	116 ± 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	0.0931
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180173 (current)	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 7/10/69.	7106939.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.	7106939.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106939.cif
27971	2011-10-12	../uploads/cif-deposit/cod/cif Adding structures of 7106939 via cif-deposit CGI script.	7106939.cif