Crystallography Open Database

Information card for entry 7106073

Preview

Coordinates	7106073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H68 B2 N12 Na2 O3 S6
Calculated formula	C60 H68 B2 N12 Na2 O3 S6
SMILES	[Na]1234([S]=C5N(C)c6ccccc6N5[BH](N5C(=[S]1)N(c1c5cccc1)C)N1C(=[S]2)N(c2ccccc12)C)[O]1(CCCC1)[Na]12([S]=C5N(C)c6ccccc6N5[BH](N5C(=[S]1)N(c1c5cccc1)C)N1C(=[S]2)N(c2ccccc12)C)([O]13CCCC1)[O]14CCCC1
Title of publication	Synthesis and Structural Characterization of Tris(2-oxo-1-t-butylimidazolyl) and Tris(2-oxo-1-methylbenzimidazolyl) hydroborato Complexes: A New Class of Tripodal Oxygen Donor Ligand
Authors of publication	Ahmed Al-Harbi; Wesley Sattler; Aaron Sattler; Gerard Parkin
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3123
a	34.381 ± 0.013 Å
b	16.553 ± 0.006 Å
c	11.073 ± 0.004 Å
α	90°
β	96.783 ± 0.006°
γ	90°
Cell volume	6258 ± 4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
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	0.1018
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
180164 (current)	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 7/10/60.	7106073.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.	7106073.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106073.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' ) &	7106073.cif
14473	2011-03-10	../uploads/cif-deposit/cod/cif Adding structures of 7106064, 7106065, 7106066, 7106067, 7106068, 7106069, 7106070, 7106071, 7106072, 7106073, 7106074, 7106075, 7106076, 7106077 via cif-deposit CGI script.	7106073.cif