Crystallography Open Database

Information card for entry 4033757

Preview

Coordinates	4033757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 F4 N O4 S
Calculated formula	C20 H11 F4 N O4 S
SMILES	S(=O)(=O)(C(F)(F)F)[O-].c1(c2ccc(F)cc2)oc2[n+]3c(c4ccccc4c13)ccc2
Title of publication	Ionic Pyridinium-Oxazole Dyads: Design, Synthesis, and Application in Mitochondrial Imaging.
Authors of publication	Shaikh, Aslam C.; Varma, Mokshada E.; Mule, Ravindra D.; Banerjee, Somsuvra; Kulkarni, Prasad P.; Patil, Nitin T.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1766 - 1777
a	10.2762 ± 0.0006 Å
b	12.0264 ± 0.0005 Å
c	15.3863 ± 0.0009 Å
α	90°
β	107.183 ± 0.007°
γ	90°
Cell volume	1816.65 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0627
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
222332 (current)	2019-11-04	cif/ Adding structures of 4033757 via cif-deposit CGI script.	4033757.cif