Crystallography Open Database

Information card for entry 4117576

Preview

Coordinates	4117576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N Se2
Calculated formula	C14 H13 N Se2
SMILES	[Se]1[Se]2[N](=Cc3ccc4cccc1c4c23)CCC
Title of publication	Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase Mimics: An Unusual Mechanistic Pathway Involving Cooperative Chalcogen and Halogen Bonding
Authors of publication	Debasish Manna; Govindasamy Mugesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4269 - 4279
a	10.8085 ± 0.0011 Å
b	11.5763 ± 0.0011 Å
c	10.5415 ± 0.001 Å
α	90°
β	93.079 ± 0.004°
γ	90°
Cell volume	1317.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	0.806
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
178946 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/75.	4117576.cif
74696	2013-03-03	cif/ Adding structures of 4117576 via cif-deposit CGI script.	4117576.cif