Crystallography Open Database

Information card for entry 4517847

Preview

Coordinates	4517847.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxy-3-(thiophen-2-yl)prop-2-en-1-one
Formula	C12 H12 N2 O2 S
Calculated formula	C12 H13 N2 O2 S
Title of publication	Efficient and Environmentally Friendly Adsorbent Based on β-Ketoenol-Pyrazole-Thiophene for Heavy-Metal Ion Removal from Aquatic Medium: A Combined Experimental and Theoretical Study.
Authors of publication	Tighadouini, Said; Radi, Smaail; El Massaoudi, Mohamed; Lakbaibi, Zouhair; Ferbinteanu, Marilena; Garcia, Yann
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	28
Pages of publication	17324 - 17336
a	4.163 ± 0.007 Å
b	14.96 ± 0.02 Å
c	19.62 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	1222 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.369
Residual factor for significantly intense reflections	0.1786
Weighted residual factors for significantly intense reflections	0.4108
Weighted residual factors for all reflections included in the refinement	0.5506
Goodness-of-fit parameter for all reflections included in the refinement	1.0011
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254765 (current)	2020-08-04	cif/ Updating files of 4517847 Original log message: Adding full bibliography for 4517847.cif.	4517847.cif
254186	2020-07-11	cif/ Adding structures of 4517847 via cif-deposit CGI script.	4517847.cif