Crystallography Open Database

Information card for entry 7249026

Preview

Coordinates	7249026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 F4 I2 N O2
Calculated formula	C13 H5 F4 I2 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	5.7685 ± 0.0005 Å
b	16.8433 ± 0.0009 Å
c	7.9199 ± 0.0005 Å
α	90°
β	97.137 ± 0.007°
γ	90°
Cell volume	763.54 ± 0.09 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294525 (current)	2024-09-06	cif/ Updating files of 7249013, 7249014, 7249015, 7249016, 7249017, 7249018, 7249019, 7249020, 7249021, 7249022, 7249023, 7249024, 7249025, 7249026, 7249027, 7249028, 7249029, 7249030, 7249031, 7249032, 7249033 Original log message: Adding full bibliography for 7249013--7249033.cif.	7249026.cif
293362	2024-07-11	cif/ Adding structures of 7249013, 7249014, 7249015, 7249016, 7249017, 7249018, 7249019, 7249020, 7249021, 7249022, 7249023, 7249024, 7249025, 7249026, 7249027, 7249028, 7249029, 7249030, 7249031, 7249032, 7249033 via cif-deposit CGI script.	7249026.cif