Crystallography Open Database

Information card for entry 4060479

Preview

Coordinates	4060479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H72 F3 N3 O3 S Ti
Calculated formula	C45 H72 F3 N3 O3 S Ti
SMILES	[Ti]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(N(/C2=C/C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F.CCCCC
Authors of publication	Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer
Journal of publication	Organometallics
Year of publication	2005
a	15.851 ± 0.003 Å
b	16.4 ± 0.003 Å
c	18.475 ± 0.003 Å
α	87.6 ± 0.004°
β	82.003 ± 0.004°
γ	89.976 ± 0.004°
Cell volume	4751.7 ± 1.5 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277847 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4060479.cif
277846	2022-09-15	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	4060479.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060479.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060479.cif
31979	2012-01-03	cif/ Removing asteriscs from author names in 146 more COD entries.	4060479.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.	4060479.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.	4060479.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060479.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060479.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060479.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060479.cif