Crystallography Open Database

Information card for entry 7215938

Preview

Coordinates	7215938.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyldiiodo sulfonylhydrazone
Chemical name	methyldiiodo sulfonylhydrazone
Formula	C20 H16 I2 N2 O2 S
Calculated formula	C20 H16 I2 N2 O2 S
SMILES	c1(ccc(cc1)S(=O)(=O)NN=C(c1ccc(cc1)I)c1ccc(cc1)I)C
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	11.6335 ± 0.0016 Å
b	11.6089 ± 0.0016 Å
c	15.843 ± 0.002 Å
α	90°
β	96.67 ± 0.002°
γ	90°
Cell volume	2125.1 ± 0.5 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	0.0447
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7215938.cif
113858	2014-05-16	cif/ Adding structures of 7215935, 7215936, 7215937, 7215938, 7215939, 7215940 via cif-deposit CGI script.	7215938.cif