Crystallography Open Database

Information card for entry 7058253

Preview

Coordinates	7058253.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitrobenzyl 2,3,4,5,6-pentafluorophenyl 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	5.0477 ± 0.0004 Å
b	6.1732 ± 0.0005 Å
c	41.665 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1298.3 ± 0.17 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	0.0819
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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