Crystallography Open Database

Information card for entry 7249331

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Coordinates	7249331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 F6 I6 O6
Calculated formula	C24 H24 F6 I6 O6
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
a	8.5263 ± 0.0006 Å
b	25.6556 ± 0.0016 Å
c	8.8944 ± 0.0005 Å
α	90°
β	115.244 ± 0.008°
γ	90°
Cell volume	1759.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0815
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.0778
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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