Crystallography Open Database

Information card for entry 4100708

Preview

Coordinates	4100708.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C82 H48 B2 Cu2 F40 N6 O6
Calculated formula	C82 H48 B2 Cu2 F40 N6 O6
SMILES	[B-](c1c(F)c(F)c(F)c(c1F)F)(c1c(c(F)c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F.c1cc(cc2[n]1[Cu]13([n]4c(cc(OC)cc4)CC[N]1(CC2)C)[OH][Cu]12([n]4ccc(cc4CC[N]1(C)CCc1[n]2ccc(OC)c1)OC)[OH]3)OC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Authors of publication	Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	11.0861 ± 0.0005 Å
b	12.1285 ± 0.0005 Å
c	16.1999 ± 0.0007 Å
α	68.696 ± 0.001°
β	81.587 ± 0.001°
γ	88.82 ± 0.001°
Cell volume	2006.27 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4100708.cif
176914	2016-02-25	cif/4/10/ Fixing DOIs for structures from Terazzi et al. paper "Molecular Control of Macroscopic Cubic, Columnar, and Lamellar Organizations in Luminescent Lanthanide-Containing Thermotropic Liquid Crystals".	4100708.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4100708.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4100708.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100708.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.	4100708.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.	4100708.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/'	4100708.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100708.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.	4100708.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)	4100708.cif