Crystallography Open Database

Information card for entry 4340477

Preview

Coordinates	4340477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 N2 O4 P2 S2
Calculated formula	C12 H28 N2 O4 P2 S2
SMILES	P1(=S)(OCCO1)N=P1([S-])OCCO1.[NH+](CC)(C(C)C)C(C)C
Title of publication	Novel Cu(I)-Selective Chelators Based on a Bis(phosphorothioyl)amide Scaffold.
Authors of publication	Amir, Aviran; Ezra, Alon; Shimon, Linda J. W.; Fischer, Bilha
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	15
Pages of publication	7901
a	8.197 ± 0.0016 Å
b	11.374 ± 0.002 Å
c	19.694 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1836.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179507 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04.	4340477.cif
121179	2014-08-05	cif/ Updating files of 4340476, 4340477, 4340478 Original log message: Adding full bibliography for 4340476--4340478.cif.	4340477.cif
120560	2014-07-19	cif/ Adding structures of 4340477 via cif-deposit CGI script.	4340477.cif