Crystallography Open Database

Information card for entry 7223335

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Structure parameters

Formula	C36 H22 Br2 F4 N2 O2
Calculated formula	C36 H22 Br2 F4 N2 O2
SMILES	c1ccccc1c1cnc(o1)c1ccccc1.Brc1c(F)c(F)c(Br)c(F)c1F.c1ccccc1c1cnc(o1)c1ccccc1
Title of publication	Molecular cocrystals of diphenyloxazole with tunable fluorescence, up-conversion emission and dielectric properties
Authors of publication	Fan, Guoling; Yang, Xiaogang; Liang, Ruizheng; Zhao, Jingwen; Li, Shuzhen; Yan, Dongpeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	240
a	5.7528 ± 0.0005 Å
b	22.874 ± 0.008 Å
c	11.463 ± 0.006 Å
α	90°
β	97.874 ± 0.019°
γ	90°
Cell volume	1494.2 ± 1 Å³
Cell temperature	100.1 K
Ambient diffraction temperature	100.1 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	0.0561
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223335.cif
175942	2016-02-05	cif/ Updating files of 7223333, 7223334, 7223335, 7223336, 7223337 Original log message: Adding full bibliography for 7223333--7223337.cif.	7223335.cif
170491	2015-11-24	cif/ Adding structures of 7223333, 7223334, 7223335, 7223336, 7223337 via cif-deposit CGI script.	7223335.cif