Crystallography Open Database

Information card for entry 7247291

Preview

Coordinates	7247291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 Cl4 I N
Calculated formula	C9 H14 Cl4 I N
SMILES	[I](Cl)(Cl)(Cl)[Cl-].[N+](c1ccccc1)(C)(C)C
Title of publication	Halogen bonding in chloroiodates(iii)
Authors of publication	Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maxim N.; Novikov, Alexander S.; Sukhikh, Taisiya S.; Adonin, Sergey A.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	37
Pages of publication	5233 - 5237
a	8.4156 ± 0.0004 Å
b	16.0769 ± 0.0006 Å
c	10.9381 ± 0.0004 Å
α	90°
β	103.705 ± 0.004°
γ	90°
Cell volume	1437.75 ± 0.1 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
286724 (current)	2023-10-06	cif/ Updating files of 7247286, 7247287, 7247288, 7247289, 7247290, 7247291, 7247292, 7247293, 7247294 Original log message: Adding full bibliography for 7247286--7247294.cif.	7247291.cif
285940	2023-09-01	cif/ Adding structures of 7247286, 7247287, 7247288, 7247289, 7247290, 7247291, 7247292, 7247293, 7247294 via cif-deposit CGI script.	7247291.cif