Crystallography Open Database

Information card for entry 7150691

Preview

Coordinates	7150691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 Cl13 N2 O6 P
Calculated formula	C66 H52 Cl13 N2 O6 P
SMILES	[P]123(Oc4c(O3)c(Cl)c(Cl)c(Cl)c4Cl)(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2.ClC1=C(C=CC2=[N+](c3c(C2(C)C)cccc3)Cc2ccccc2)CC(C(C)(C)C)CC\1=C/C=C1/N(c2c(C1(C)C)cccc2)Cc1ccccc1
Title of publication	Diastereoselective supramolecular ion-pairing between the TRISPHAT anion and pro-chiral heptamethine cyanine dyes
Authors of publication	Bouit, Pierre-Antoine; Aronica, Christophe; Guy, Laure; Martinez, Alexandre; Andraud, Chantal; Maury, Olivier
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	15
Pages of publication	3086
a	13.673 ± 0.005 Å
b	14.213 ± 0.005 Å
c	20.031 ± 0.005 Å
α	73.329 ± 0.005°
β	89.059 ± 0.005°
γ	62.217 ± 0.005°
Cell volume	3267.5 ± 1.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections	0.1334
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.1038
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7150691.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150691.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150691.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.	7150691.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150691.cif