Crystallography Open Database

Information card for entry 7104811

Preview

Coordinates	7104811.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	Bis(N-tButyl(perfluorophenyl)amidate)titanium-bis(diethylamide)
Formula	C30 H38 F10 N4 O2 Ti
Calculated formula	C30 H38 F10 N4 O2 Ti
Title of publication	Amidate complexes of titanium and zirconium: a new class of tunable precatalysts for the hydroamination of alkynes
Authors of publication	Li, Chunyu; Thomson, Robert K.; Gillon, Bronwyn; Patrick, Brian O.; Schafer, Laurel L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2462 - 2463
a	10.5104 ± 0.001 Å
b	20.1035 ± 0.0018 Å
c	15.8198 ± 0.0014 Å
α	90°
β	90.99 ± 0.004°
γ	90°
Cell volume	3342.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1398
Residual factor for significantly intense reflections	0.1039
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.2757
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	7104811.cif
213973	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104811.cif
210614	2018-09-09	cif/7/ Updating bibliography in entries 7104811, 7113818. Marking entry 7113818 as a duplicate of entry 7104811.	7104811.cif
180152	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 7/10/48.	7104811.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.	7104811.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104811.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.	7104811.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104811.cif