Crystallography Open Database

Information card for entry 4117575

Preview

Coordinates	4117575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N Se2
Calculated formula	C13 H11 N Se2
SMILES	[Se]1[Se]2[N](=Cc3c2c2c(cc3)cccc12)CC
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	7.6025 ± 0.0008 Å
b	15.0667 ± 0.0017 Å
c	10.5922 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1213.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	0.798
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.	4117575.cif
74695	2013-03-03	cif/ Adding structures of 4117575 via cif-deposit CGI script.	4117575.cif