Crystallography Open Database

Information card for entry 4500554

Preview

Coordinates	4500554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Br2 N4 Se2
Calculated formula	C8 H12 Br2 N4 Se2
SMILES	[Br-].[Br-].[Se]([Se]c1n(cc[nH+]1)C)c1n(cc[nH+]1)C
Title of publication	Interactions of Antithyroid Drugs and Their Analogues with Halogens and their Biological Implications
Authors of publication	Roy, Gouriprasanna; Bhabak, Krishna P.; Mugesh, Govindasamy
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2279
a	7.0137 ± 0.0018 Å
b	11.257 ± 0.003 Å
c	35.392 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2794.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	0.688
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
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500554.cif
132629	2015-03-03	cif/4/50/ (antanas@koala.ibt.lt) Removing unrecognised tags containing already present bibliographical information from CIFs 450055[1234].	4500554.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500554.cif
34547	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500554 via cif-deposit CGI script.	4500554.cif