Crystallography Open Database

Information card for entry 1575921

Preview

Coordinates	1575921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br2 F4 O4 Pd
Calculated formula	C16 H14 Br2 F4 O4 Pd
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	4.73648 ± 0.00019 Å
b	15.3598 ± 0.0005 Å
c	12.6168 ± 0.0005 Å
α	90°
β	94.786 ± 0.004°
γ	90°
Cell volume	914.69 ± 0.06 Å³
Cell temperature	120.02 ± 0.1 K
Ambient diffraction temperature	120.02 ± 0.1 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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