Crystallography Open Database

Information card for entry 7249033

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Coordinates	7249033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 F3 I3 N O2
Calculated formula	C13 H5 F3 I3 N O2
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	4.9817 ± 0.0002 Å
b	17.5239 ± 0.0004 Å
c	19.0409 ± 0.0007 Å
α	90°
β	93.994 ± 0.003°
γ	90°
Cell volume	1658.21 ± 0.1 Å³
Cell temperature	294.99 ± 0.1 K
Ambient diffraction temperature	294.99 ± 0.1 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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