Crystallography Open Database

Information card for entry 7247293

Preview

Coordinates	7247293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Cl4 I N
Calculated formula	C8 H12 Cl4 I N
SMILES	[Cl-][I](Cl)(Cl)Cl.[n+]1(cc(cc(c1)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	11.3598 ± 0.0015 Å
b	8.5116 ± 0.0011 Å
c	15.14 ± 0.002 Å
α	90°
β	110.486 ± 0.004°
γ	90°
Cell volume	1371.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7247293.cif
285940	2023-09-01	cif/ Adding structures of 7247286, 7247287, 7247288, 7247289, 7247290, 7247291, 7247292, 7247293, 7247294 via cif-deposit CGI script.	7247293.cif