Crystallography Open Database

Information card for entry 7102737

Preview

Coordinates	7102737.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	Trimethoxy-(tris-(mu-(3-phenyl-kC)imine-kN)methyl-2-(3,5-di- tert-butyl)phenolate-kO)triboro'
Chemical name	Trimethoxy-[tris-[mu-(3-phenyl-kC)imine-kN]methyl-2-(3,5-di-tert- butyl)phenolate-kO)triboro'
Formula	C69 H90 B3 N3 O8
Calculated formula	C69 H90 B3 N3 O8
SMILES	O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)C=[N]2c3cccc(c3)[B]3(Oc4c(C=[N]3c3cc(ccc3)[B]3(Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N]3c3cc([B]12OC)ccc3)OC)cc(cc4C(C)(C)C)C(C)(C)C)OC.COC(=O)C
Title of publication	Boron-nitrogen macrocycles: a new generation of calix[3]arenes.
Authors of publication	Barba, Victor; Höpfl, Herbert; Farfán, Norberto; Santillan, Rosa; Beltran, Hiram I; Zamudio-Rivera, Luis S
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	24
Pages of publication	2834 - 2835
a	11.7903 ± 0.0018 Å
b	13.84 ± 0.002 Å
c	23.415 ± 0.004 Å
α	79.863 ± 0.003°
β	79.457 ± 0.003°
γ	65.716 ± 0.003°
Cell volume	3402.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2059
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for significantly intense reflections	0.2706
Weighted residual factors for all reflections included in the refinement	0.3146
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	7102737.cif
180129	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 7/10/27.	7102737.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.	7102737.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102737.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7102737.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7102737.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7102737.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102737.cif
603	2009-03-27	Adding files from the Chem-Comm-2004/ deposition.	7102737.cif