Crystallography Open Database

Information card for entry 7249031

Preview

Coordinates	7249031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 F4 I2 N O
Calculated formula	C13 H5 F4 I2 N O
Title of publication	Evaluation of halogen bonding proclivity of oxazole derivatives carrying multiple acceptor sites in cocrystals with perfluorinated iodobenzenes
Authors of publication	Sušanj, Ruđer; Bedeković, Nikola; Cerovski, Sara; Baus Topić, Nea; Nemec, Vinko; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	31
Pages of publication	4137 - 4145
a	14.4917 ± 0.0003 Å
b	7.3816 ± 0.0002 Å
c	26.3414 ± 0.0005 Å
α	90°
β	90.223 ± 0.002°
γ	90°
Cell volume	2817.77 ± 0.11 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7249031.html