Crystallography Open Database

Information card for entry 7100190

Preview

Coordinates	7100190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H36 Li N3
Calculated formula	C19 H36 Li N3
SMILES	[Li]1(N(c2ccccc2)C(C(C)C)C(C)C)[N](CC[N]1(C)C)(C)C
Title of publication	Sterically-controlled regioselective para-substitutions of aniline
Authors of publication	Philip Dyer; John Fawcett; Gerry A. Griffith; Martin J. Hanton; Celine Olivier; A.R. Patterson; Samuel Suhard
Journal of publication	Chemical Communications
Year of publication	2005
a	9.1878 ± 0.0018 Å
b	14.344 ± 0.003 Å
c	15.575 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2052.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7100190.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100190.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100190.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100190.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.	7100190.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.	7100190.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/'	7100190.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100190.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.	7100190.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)	7100190.cif