Crystallography Open Database

Information card for entry 7052453

Preview

Coordinates	7052453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H76 B2 Cl4 F40 Li2 N2 O16
Calculated formula	C108 H76 B2 Cl4 F40 Li2 N2 O16
SMILES	[B-](c1c(F)c(F)c(F)c(c1F)F)(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.c12C(N(CCCCCC)C(=O)c1cc1c(C(=O)N(C1=[O][Li]134[OH2])CCCCCC)c2)=[O][Li]25([OH2])[O]6CC[O]2CC[O]5CCOc2c5cccc(OCC[O]1CC[O]3CC[O]4CCOc1cccc3c(OCC6)cccc13)c5ccc2.C(Cl)Cl.[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.C(Cl)Cl
Title of publication	Cation-reinforced donor-acceptor pseudorotaxanes
Authors of publication	Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	1
Pages of publication	80
a	10.7147 ± 0.0002 Å
b	13.4449 ± 0.0002 Å
c	19.5512 ± 0.0003 Å
α	103.233 ± 0.0007°
β	90.1735 ± 0.0007°
γ	94.5532 ± 0.0007°
Cell volume	2732.42 ± 0.08 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections	0.0666
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 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.	7052453.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052453.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052453.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.	7052453.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052453.cif