Crystallography Open Database

Information card for entry 2311839

Preview

Coordinates	2311839.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-(4-Fluoro-3-methoxyphenyl)-2-methylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
Formula	C12 H10 F N3 O S
Calculated formula	C12 H10 F N3 O S
SMILES	s1c(nn2cc(nc12)c1cc(c(F)cc1)OC)C
Title of publication	Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.
Authors of publication	Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	920 - 926
a	8.6766 ± 0.0003 Å
b	11.7888 ± 0.0004 Å
c	12.5227 ± 0.0004 Å
α	103.039 ± 0.002°
β	95.189 ± 0.002°
γ	110.365 ± 0.002°
Cell volume	1149.69 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0447
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
246130 (current)	2019-12-26	cif/ Adding structures of 2311836, 2311837, 2311838, 2311839 via cif-deposit CGI script.	2311839.cif