Crystallography Open Database

Information card for entry 7249328

Preview

Coordinates	7249328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F6 I6 O5
Calculated formula	C22 H20 F6 I6 O5
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	16.1779 ± 0.0009 Å
b	8.4631 ± 0.0004 Å
c	25.3518 ± 0.0015 Å
α	90°
β	105.819 ± 0.006°
γ	90°
Cell volume	3339.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295.15 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	7249328.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.	7249328.cif