Crystallography Open Database

Information card for entry 1575920

Preview

Coordinates	1575920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 F4 I2 Ni O6
Calculated formula	C16 H18 F4 I2 Ni O6
Title of publication	Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals
Authors of publication	Sasikumar, Anagha; Novotný, Jan; Chyba, Jan; Kobera, Libor; Marek, Radek
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	43
Pages of publication	20239 - 20244
a	4.67274 ± 0.00005 Å
b	17.31552 ± 0.00018 Å
c	13.70775 ± 0.00015 Å
α	90°
β	90.6808 ± 0.0009°
γ	90°
Cell volume	1109.03 ± 0.02 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
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	0.0275
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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