Crystallography Open Database

Information card for entry 7105242

Preview

Coordinates	7105242.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C372 H472 N8 O32
Calculated formula	C372 H472 N8 O32
Title of publication	A calixarene dendron with surface congestion at the first generation.
Authors of publication	Galán, Hitos; Murillo, M Teresa; Quesada, Roberto; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Prados, Pilar; de Mendoza, Javier
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	7
Pages of publication	1044 - 1046
a	34.2509 ± 0.0015 Å
b	39.8239 ± 0.0018 Å
c	27.5132 ± 0.0012 Å
α	90°
β	94.105 ± 0.002°
γ	90°
Cell volume	37432 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.202
Residual factor for significantly intense reflections	0.1364
Weighted residual factors for significantly intense reflections	0.3153
Weighted residual factors for all reflections included in the refinement	0.337
Goodness-of-fit parameter for all reflections included in the refinement	1.702
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7105242.cif
180156	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 7/10/52.	7105242.cif
132627	2015-03-03	cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/.	7105242.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.	7105242.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105242.cif
1059	2010-03-30	Finished fixing uniq tags with mistakes from unrecognised-tag.lst	7105242.cif
1006	2010-02-21	cif/7/ Adding data extracted in Chem-Comm-2010_6-8/ processing directory.	7105242.cif