Crystallography Open Database

Information card for entry 7109032

Preview

Coordinates	7109032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 N O5 S
Calculated formula	C45 H49 N O5 S
Title of publication	Calix[4]arenes with intramolecularly bridged meta positions prepared via Pd-catalysed double C-H activation
Authors of publication	Jan Holub; Vaclav Eigner; Lukas Vrzal; Hana Dvorakova; Pavel Lhotak
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2798
a	41.227 ± 0.004 Å
b	11.524 ± 0.003 Å
c	16.668 ± 0.002 Å
α	90°
β	98.418 ± 0.011°
γ	90°
Cell volume	7834 ± 2 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
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	0.1282
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for all reflections	0.1975
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	0.9112
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7109032.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.	7109032.cif
75624	2013-03-11	cif/ Adding structures of 7109032, 7109033 via cif-deposit CGI script.	7109032.cif