Crystallography Open Database

Information card for entry 7108401

Preview

Coordinates	7108401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H47 Cl3 O10
Calculated formula	C44.5 H47 Cl3 O10
SMILES	O(c1c2cc(OC)c(Cc3c(OC)cc(c(OC)c3)CC3=CC(=O)C(=CC3=O)Cc3c(OC)cc(Cc4c(OC)cc(c(OC)c4)C2)c(OC)c3)c1)C.ClCCl.ClCCl
Title of publication	Syntheses of a pillar[4]arene[1]quinone and a difunctionalized pillar[5]arene by partial oxidation
Authors of publication	Chengyou Han; Zibin Zhang; Guocan Yu; Feihe Huang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9876
a	36.5565 ± 0.0004 Å
b	20.67542 ± 0.00018 Å
c	22.5397 ± 0.0002 Å
α	90°
β	92.9319 ± 0.0009°
γ	90°
Cell volume	17013.7 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0806
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181910 (current)	2016-04-06	cif/7 Fixing Z values and formulae	7108401.cif
180188	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 7/10/84.	7108401.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.	7108401.cif
66712	2012-09-13	cif/ Adding structures of 7108400, 7108401 via cif-deposit CGI script.	7108401.cif