Crystallography Open Database

Information card for entry 4327546

Preview

Coordinates	4327546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N2 O3 Re S
Calculated formula	C11 H11 N2 O3 Re S
SMILES	[Re]12(SCC[NH]2Cc2[n]1cccc2)(C#[O])(C#[O])C#[O]
Title of publication	N-(2-Mercaptoethyl)picolylamine as a Diaminomonothiolate Ligand for the "fac-[Re(CO)3]+" Core
Authors of publication	Daniel J. Kramer; Alan Davison; William M. Davis; Alun G. Jones
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6181 - 6183
a	20.901 ± 0.017 Å
b	9.101 ± 0.007 Å
c	14.706 ± 0.012 Å
α	90°
β	103.031 ± 0.013°
γ	90°
Cell volume	2725 ± 4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.0621
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.265
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
179378 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75.	4327546.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327546.cif
61361	2012-07-03	cif/ Adding structures of 4327546 via cif-deposit CGI script.	4327546.cif