Crystallography Open Database

Information card for entry 7249032

Preview

Coordinates	7249032.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	14.1322 ± 0.0004 Å
b	5.5319 ± 0.0002 Å
c	18.641 ± 0.0005 Å
α	90°
β	95.506 ± 0.003°
γ	90°
Cell volume	1450.59 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.029
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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/7249032.html