Crystallography Open Database

Information card for entry 1552727

Preview

Coordinates	1552727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cl I2 N O
Calculated formula	C13 H8 Cl I2 N O
SMILES	c12ccccc1c(c1ccccc1n2=[O][I]I)Cl
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	10.2279 ± 0.0011 Å
b	12.2184 ± 0.0012 Å
c	12.5067 ± 0.0013 Å
α	112.438 ± 0.003°
β	101.82 ± 0.004°
γ	98.066 ± 0.004°
Cell volume	1372.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
223160 (current)	2019-11-04	cif/ Adding structures of 1552727 via cif-deposit CGI script.	1552727.cif