Crystallography Open Database

Information card for entry 1552724

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Coordinates	1552724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 F3 I3 N O P
Calculated formula	C26 H18 F3 I3 N O P
Title of publication	Single-Crystal NMR Characterization of Halogen Bonds.
Authors of publication	Xu, Yijue; Gabidullin, Bulat; Bryce, David L.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	29
Pages of publication	6194 - 6209
a	13.6994 ± 0.0002 Å
b	18.2829 ± 0.0004 Å
c	20.3552 ± 0.0003 Å
α	115.988 ± 0.001°
β	92.951 ± 0.001°
γ	108.684 ± 0.001°
Cell volume	4229.62 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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