Crystallography Open Database

Information card for entry 7247294

Preview

Coordinates	7247294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 Cl5 I N
Calculated formula	C6 H7 Cl5 I N
SMILES	[I](Cl)(Cl)(Cl)[Cl-].Clc1c[n+](ccc1)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	8.2044 ± 0.0002 Å
b	9.6553 ± 0.0003 Å
c	8.2874 ± 0.0002 Å
α	90°
β	105.887 ± 0.001°
γ	90°
Cell volume	631.42 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.015
Residual factor for significantly intense reflections	0.0145
Weighted residual factors for significantly intense reflections	0.0336
Weighted residual factors for all reflections included in the refinement	0.0338
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7247294.cif
285940	2023-09-01	cif/ Adding structures of 7247286, 7247287, 7247288, 7247289, 7247290, 7247291, 7247292, 7247293, 7247294 via cif-deposit CGI script.	7247294.cif