Crystallography Open Database

Information card for entry 7210149

Preview

Coordinates	7210149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 F2 N3 O2 S
Calculated formula	C21 H13 F2 N3 O2 S
SMILES	s1c(nnc1NC(=O)c1ccc(F)cc1)c1ccc(F)c(Oc2ccccc2)c1
Title of publication	Quantitative crystal structure analysis of 1,3,4-thiadiazole derivatives
Authors of publication	Panini, Piyush; Mohan, T. P.; Gangwar, Usma; Sankolli, Ravish; Chopra, Deepak
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	4549
a	20.5635 ± 0.0007 Å
b	5.8117 ± 0.0002 Å
c	32.1855 ± 0.0011 Å
α	90°
β	106.079 ± 0.002°
γ	90°
Cell volume	3696 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7210149.cif
180432	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 7/21/01.	7210149.cif
87043	2013-07-13	cif/ Adding structures of 7210148, 7210149, 7210150, 7210151 via cif-deposit CGI script.	7210149.cif