Crystallography Open Database

Information card for entry 2312568

Preview

Coordinates	2312568.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-(1-Hydroxyethylidene)anilinium diiodobromide–\ <i>N</i>-phenylacetamide–diiodine (2/2/1)
Formula	C16 H19 Br0.93 I3.07 N2 O2
Calculated formula	C16 H19 Br0.931 I3.069 N2 O2
Title of publication	Salt forms of amides: protonation of acetanilide.
Authors of publication	Jaconelli, Harry S.; Kennedy, Alan R.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	9
a	5.8956 ± 0.0001 Å
b	18.6224 ± 0.0004 Å
c	19.9632 ± 0.0004 Å
α	90°
β	91.97 ± 0.002°
γ	90°
Cell volume	2190.47 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294065 (current)	2024-08-09	cif/ Adding structures of 2312564, 2312565, 2312566, 2312567, 2312568 via cif-deposit CGI script.	2312568.cif