Crystallography Open Database

Information card for entry 4500552

Preview

Coordinates	4500552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Br2 N2 Se
Calculated formula	C11 H12 Br2 N2 Se
SMILES	Br[Se](Br)=C1N(C=CN1C)Cc1ccccc1
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	11.207 ± 0.002 Å
b	8.1064 ± 0.0016 Å
c	30.386 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2760.5 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0841
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	0.558
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.	4500552.cif
132629	2015-03-03	cif/4/50/ (antanas@koala.ibt.lt) Removing unrecognised tags containing already present bibliographical information from CIFs 450055[1234].	4500552.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500552.cif
34545	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500552 via cif-deposit CGI script.	4500552.cif