Crystallography Open Database

Information card for entry 7215937

Preview

Coordinates	7215937.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	fluorodimethyl sulfonylhydrazone
Chemical name	fluorodimethyl sulfonylhydrazone
Formula	C21 H19 F N2 O2 S
Calculated formula	C21 H19 F N2 O2 S
SMILES	c1(ccc(cc1)S(=O)(=O)NN=C(c1ccc(cc1)C)c1ccc(cc1)C)F
Title of publication	Polymorphism and isostructurality in sulfonylhydrazones
Authors of publication	Thakuria, Ranjit; Nath, Naba K.; Roy, Saikat; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4681
a	11.939 ± 0.002 Å
b	15.261 ± 0.003 Å
c	21.322 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3884.9 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180490 (current)	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 7/21/59.	7215937.cif
113858	2014-05-16	cif/ Adding structures of 7215935, 7215936, 7215937, 7215938, 7215939, 7215940 via cif-deposit CGI script.	7215937.cif