Crystallography Open Database

Information card for entry 7058254

Preview

Coordinates	7058254.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitrophenyl 2,3,4,5,6-pentafluorobenzyl sulfide
Formula	C13 H6 F5 N O2 S
Calculated formula	C13 H6 F5 N O2 S
Title of publication	Supramolecular synthons in fluorinated benzyl nitrophenyl sulfides
Authors of publication	Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella, Joan Francesc; Cardellicchio, Cosimo
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	15
Pages of publication	5940
a	5.5057 ± 0.0003 Å
b	14.4111 ± 0.0009 Å
c	16.1789 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1283.69 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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