Crystallography Open Database

Information card for entry 7239749

Preview

Coordinates	7239749.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	thiophene....
Formula	C5 H6 N2 O S
Calculated formula	C5 H6 N2 O S
SMILES	s1c(C(=O)NN)ccc1
Title of publication	Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models
Authors of publication	Al-Zaqri, Nabil; Khatib, Tamer; Alsalme, Ali; Alharthi, Fahad A.; Zarrouk, Abdelkader; Warad, Ismail
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	4
Pages of publication	2037 - 2048
a	6.069 ± 0.004 Å
b	8.501 ± 0.002 Å
c	12.518 ± 0.003 Å
α	90°
β	98 ± 0.04°
γ	90°
Cell volume	639.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.05
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7239749.cif
258036	2020-10-06	cif/ Updating files of 7239749 Original log message: Adding full bibliography for 7239749.cif.	7239749.cif
246733	2020-01-11	cif/ Adding structures of 7239749 via cif-deposit CGI script.	7239749.cif