Crystallography Open Database

Information card for entry 7018017

Preview

Coordinates	7018017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H35 N2 O7 P S2
Calculated formula	C21 H35 N2 O7 P S2
SMILES	P(=S)(NC(=S)Nc1cc2c(cc1)OCCOCCOCCOCCO2)(OC(C)C)OC(C)C
Title of publication	Complexation properties of the crown ether-containing N-thiophosphorylated thiourea towards Ni(II).
Authors of publication	Babashkina, Maria G.; Safin, Damir A.; Robeyns, Koen; Garcia, Yann
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	5
Pages of publication	1451 - 1453
a	7.7391 ± 0.0003 Å
b	9.1558 ± 0.0011 Å
c	20.7496 ± 0.0017 Å
α	83.459 ± 0.008°
β	85.82 ± 0.005°
γ	69.189 ± 0.007°
Cell volume	1364.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
179884 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/80.	7018017.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018017.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7018017.cif
33494	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7018017, 7018018 via cif-deposit CGI script.	7018017.cif