Crystallography Open Database

Information card for entry 7106702

Preview

Coordinates	7106702.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C48 H49 N5 O12
Calculated formula	C48 H49 N5 O12
SMILES	C(COc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)[NH+](CCOc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)CCOc1ccc(cc1)C(=O)Nc1ccc(OC)cc1.N(=O)(=O)[O-]
Title of publication	Dynamic Self-Assembly of Molecular Capsule via Solvent Polarity Controlled Reversible Binding of Nitrate Anion with C3 Symmetric tripodal Receptor
Authors of publication	Ashutosh Sharan Singh; Shih Sheng Sun
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8563
a	15.716 ± 0.0005 Å
b	15.716 ± 0.0005 Å
c	11.449 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2448.96 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.2508
Residual factor for significantly intense reflections	0.1953
Weighted residual factors for significantly intense reflections	0.5241
Weighted residual factors for all reflections included in the refinement	0.5372
Goodness-of-fit parameter for all reflections included in the refinement	1.837
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7106702.cif
180171	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 7/10/67.	7106702.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.	7106702.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106702.cif
24481	2011-08-25	../uploads/cif-deposit/cod/cif Adding structures of 7106702 via cif-deposit CGI script.	7106702.cif