Crystallography Open Database

Information card for entry 7211067

Preview

Coordinates	7211067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N2 O3 P S
Calculated formula	C16 H19 N2 O3 P S
SMILES	P(=O)(Oc1ccccc1)(Oc1ccccc1)NC(=S)NC(C)C
Title of publication	Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
Authors of publication	Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Brela, Mateusz; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	39
Pages of publication	7845
a	9.8501 ± 0.0012 Å
b	11.0661 ± 0.0018 Å
c	17.707 ± 0.002 Å
α	92.032 ± 0.011°
β	92.94 ± 0.01°
γ	111.728 ± 0.013°
Cell volume	1787.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0855
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180441 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/10.	7211067.cif
90197	2013-11-17	cif/ Adding structures of 7211066, 7211067, 7211068 via cif-deposit CGI script.	7211067.cif