Crystallography Open Database

Information card for entry 7052458

Preview

Coordinates	7052458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H31 Cl4 N4 O2
Calculated formula	C15 H31 Cl4 N4 O2
SMILES	[Cl-].[Cl-].[Cl-].[NH2+]1Cc2cc3C[NH2+]CC[NH+](CC1)CC[NH2+]Cc(c2)c3.[Cl-].O.O
Title of publication	Hydrogen bonds between ammonium ions and aromatic rings exist and have key consequences on solid-state and solution phase properties
Authors of publication	Ilioudis, Christos A.; Bearpark, Michael J.; Steed, Jonathan W.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	1
Pages of publication	64
a	9.4427 ± 0.0019 Å
b	9.947 ± 0.002 Å
c	12.252 ± 0.003 Å
α	84.27 ± 0.03°
β	73.42 ± 0.03°
γ	74.08 ± 0.03°
Cell volume	1060.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
180078 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24.	7052458.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052458.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052458.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.	7052458.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052458.cif