Crystallography Open Database

Information card for entry 4500551

Preview

Coordinates	4500551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 I2 N4 Se2
Calculated formula	C10 H16 I2 N4 Se2
SMILES	[I-].[I-].[Se]([Se]c1n(cc[n+]1C)C)c1n(C)cc[n+]1C
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	8.0552 ± 0.0008 Å
b	11.557 ± 0.0011 Å
c	10.2634 ± 0.001 Å
α	90°
β	107.105 ± 0.002°
γ	90°
Cell volume	913.2 ± 0.15 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	4500551.cif
132629	2015-03-03	cif/4/50/ (antanas@koala.ibt.lt) Removing unrecognised tags containing already present bibliographical information from CIFs 450055[1234].	4500551.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500551.cif
34544	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500551 via cif-deposit CGI script.	4500551.cif