Crystallography Open Database

Information card for entry 7249330

Preview

Coordinates	7249330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 F4 I2 O3
Calculated formula	C12 H12 F4 I2 O3
Title of publication	The C–I⋯O halogen bonding in crown ether chemistry
Authors of publication	Wang, Weizhou; Ji, Baoming
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	38
Pages of publication	5309 - 5313
a	7.854 ± 0.0006 Å
b	15.3678 ± 0.0014 Å
c	27.2763 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3292.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
295233 (current)	2024-10-06	cif/ Updating files of 7249319, 7249320, 7249321, 7249322, 7249323, 7249324, 7249325, 7249326, 7249327, 7249328, 7249329, 7249330, 7249331 Original log message: Adding full bibliography for 7249319--7249331.cif.	7249330.cif
294722	2024-09-12	cif/ Adding structures of 7249319, 7249320, 7249321, 7249322, 7249323, 7249324, 7249325, 7249326, 7249327, 7249328, 7249329, 7249330, 7249331 via cif-deposit CGI script.	7249330.cif