Crystallography Open Database

Information card for entry 7249018

Preview

Coordinates	7249018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H6 F8 I4 N2 O
Calculated formula	C20 H6 F8 I4 N2 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	7.3099 ± 0.0005 Å
b	12.9537 ± 0.0011 Å
c	26.1341 ± 0.0015 Å
α	90°
β	90.842 ± 0.006°
γ	90°
Cell volume	2474.4 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.1232
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	7249018.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.	7249018.cif