Crystallography Open Database

Information card for entry 2100558

Preview

Coordinates	2100558.cif
Original IUCr paper	HTML

Structure parameters

Formula	C24 H30 N8 O6 Se2
Calculated formula	C24 H30 N8 O6 Se2
SMILES	c1(nc(cc(=O)n1c1nc(CC)cc(=O)[nH]1)CC)[Se][Se]c1nc(cc(=O)n1c1nc(cc(=O)[nH]1)CC)CC.O.O
Title of publication	Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives
Authors of publication	C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	580 - 591
a	4.833 ± 0.0002 Å
b	9.797 ± 0.0005 Å
c	14.1796 ± 0.0008 Å
α	83.49 ± 0.003°
β	84.431 ± 0.003°
γ	89.353 ± 0.003°
Cell volume	663.91 ± 0.06 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	0.0939
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	2100558.cif
203508	2017-11-23	cif/2/ Marking attached hydrogen atoms in entries 2000549, 2001283, 2003567, 2004002, 2005236, 2005902, 2005956, 2006560, 2007872, 2008243, 2009877, 2011209, 2011629, 2012865, 2015473, 2017104, 2100028, 2100558, 2102807, 2201073, 2201701, 2206573, 2231036, 2239624, 2241339.	2100558.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100558.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100558.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100558.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100558.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2100558.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2100558.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.	2100558.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100558.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100558.cif