Crystallography Open Database

Information card for entry 4060468

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Coordinates	4060468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H51 Br N2 Ti
Calculated formula	C34 H51 Br N2 Ti
SMILES	[Ti]1(=CC(C)(C)C)(Br)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
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	10.2863 ± 0.0004 Å
b	27.5797 ± 0.0011 Å
c	12.3294 ± 0.0005 Å
α	90°
β	106.632 ± 0.001°
γ	90°
Cell volume	3351.4 ± 0.2 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178493 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/04.	4060468.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060468.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060468.cif
31979	2012-01-03	cif/ Removing asteriscs from author names in 146 more COD entries.	4060468.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.	4060468.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060468.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/'	4060468.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060468.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.	4060468.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)	4060468.cif