Crystallography Open Database

Information card for entry 1552730

Preview

Coordinates	1552730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 I2 N2 O
Calculated formula	C7 H10 I2 N2 O
SMILES	c1cc(cc[n]1=[O][I]I)N(C)C
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	8.2802 ± 0.0005 Å
b	8.425 ± 0.0005 Å
c	9.0335 ± 0.0005 Å
α	87.808 ± 0.002°
β	71.668 ± 0.002°
γ	67.28 ± 0.002°
Cell volume	549.28 ± 0.06 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	0.0489
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
223163 (current)	2019-11-04	cif/ Adding structures of 1552730 via cif-deposit CGI script.	1552730.cif