Crystallography Open Database

Information card for entry 1552725

Preview

Coordinates	1552725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 I2 N2 O
Calculated formula	C4 H4 I2 N2 O
SMILES	c1cnccn1=O.II
Title of publication	Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
Authors of publication	Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	32
Pages of publication	7113 - 7123
a	4.5247 ± 0.0003 Å
b	9.3311 ± 0.0007 Å
c	10.6259 ± 0.0008 Å
α	65.332 ± 0.002°
β	81.052 ± 0.003°
γ	85.766 ± 0.003°
Cell volume	402.71 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
223158 (current)	2019-11-04	cif/ Adding structures of 1552725 via cif-deposit CGI script.	1552725.cif