Crystallography Open Database

Information card for entry 7203370

7203369 << 7203370 >> 7203371

Preview

Coordinates	7203370.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
Chemical name	4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
Formula	C15 H21.67 N4 O3
Calculated formula	C15 H21.6667 N4 O3
Title of publication	The solid-state behaviour of 4,6-dioxo-5,5-diethylenepyrimidine-2-isobutylurea
Authors of publication	Spencer, Elinor C.; Howard, Judith A. K.; Baruah, Pranjal K.; Sanjayan, Gangadhar J.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	468
a	12.067 ± 0.0006 Å
b	13.866 ± 0.0007 Å
c	17.6218 ± 0.0009 Å
α	73.608 ± 0.002°
β	71.557 ± 0.002°
γ	66.84 ± 0.002°
Cell volume	2529.2 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7203370.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7203370.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7203370.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7203370.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203370.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7203370.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.	7203370.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203370.cif