Crystallography Open Database

Information card for entry 7249025

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Coordinates	7249025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H6 F3 I3 N2 O3
Calculated formula	C15 H6 F3 I3 N2 O3
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	4.9443 ± 0.0002 Å
b	17.6264 ± 0.0006 Å
c	21.809 ± 0.0009 Å
α	90°
β	96.092 ± 0.004°
γ	90°
Cell volume	1889.93 ± 0.13 Å³
Cell temperature	298.14 ± 0.1 K
Ambient diffraction temperature	298.14 ± 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	0.0331
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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