Crystallography Open Database

Information card for entry 7050320

Preview

Coordinates	7050320.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4,7,10,13,16-hexaazacyclooctadecane-tetrahydrogenbromide- dihydrate
Chemical name	1,4,7,10,13,16-hexaazacyclooctadecane-tetrahydrogenbromide-dihydrate
Formula	C12 H38 Br4 N6 O2
Calculated formula	C12 H33 Br4 N6 O2
Title of publication	Anion Binding to Azamacrocycles: Synthesis and X-ray Crystal Structures of Halide Adducts of [12]aneN~4~ and [18]aneN~6~
Authors of publication	Warden, Andrew C.; Warren, Mark; Spiccia, Leone; Hearn, Milton T. W.
Journal of publication	New Journal of Chemistry
Year of publication	2004
Journal volume	28
Journal issue	9
Pages of publication	1160 - 1167
a	21.5782 ± 0.0001 Å
b	6.2908 ± 0.0005 Å
c	17.4204 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2364.7 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
190835 (current)	2017-01-23	cif/7/05/03/ (antanas@echidna.ibt.lt) Updating bibliography in entries 7050317, 7050318, 7050319, 7050320, 7050321.	7050320.cif
190834	2017-01-23	cif/7/05/03/ (antanas@echidna.ibt.lt) Merging entries 7050317, 7050318, 7050319, 7050320, 7050321 with their original data file.	7050320.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7050320.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050320.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.	7050320.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.	7050320.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/'	7050320.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050320.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.	7050320.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)	7050320.cif