Crystallography Open Database

Information card for entry 7245913

Preview

Coordinates	7245913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 N4 O S
Calculated formula	C8 H6 N4 O S
Title of publication	Polymorphism in carboxamide compounds with high-Z′ crystal structures
Authors of publication	Tavakoli-Quchani, Fatemeh; Salimi, Alireza; Notash, Behrouz; Samie, Ali; Garrison, Jered C.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	2
Pages of publication	299 - 308
a	9.8771 ± 0.0005 Å
b	5.1276 ± 0.0002 Å
c	17.5128 ± 0.0011 Å
α	90°
β	101.776 ± 0.005°
γ	90°
Cell volume	868.28 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281438 (current)	2023-03-04	cif/ Updating files of 7245912, 7245913, 7245914 Original log message: Adding full bibliography for 7245912--7245914.cif.	7245913.cif
279552	2022-11-25	cif/ Adding structures of 7245912, 7245913, 7245914 via cif-deposit CGI script.	7245913.cif