Crystallography Open Database

Information card for entry 4117577

Preview

Coordinates	4117577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10.5 N O S Se
Calculated formula	C13 H12 N S Se
SMILES	[Se]1Sc2c3c(ccc(CNCC)c13)ccc2
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	7.9434 ± 0.0007 Å
b	8.0334 ± 0.0008 Å
c	19.9028 ± 0.0019 Å
α	80.665 ± 0.006°
β	80.049 ± 0.006°
γ	82.737 ± 0.007°
Cell volume	1228 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2531
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117577.cif
74697	2013-03-03	cif/ Adding structures of 4117577 via cif-deposit CGI script.	4117577.cif