Crystallography Open Database

Information card for entry 7223334

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Structure parameters

Formula	C36 H24 Cl2 N2 O6
Calculated formula	C36 H24 Cl2 N2 O6
SMILES	c1(ncc(o1)c1ccccc1)c1ccccc1.O=C1C(=C(C(=O)C(=C1Cl)O)Cl)O.c1c(c2ccccc2)oc(n1)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	4.6752 ± 0.0006 Å
b	16.257 ± 0.003 Å
c	19.332 ± 0.005 Å
α	90°
β	92.278 ± 0.019°
γ	90°
Cell volume	1468.2 ± 0.5 Å³
Cell temperature	99.3 K
Ambient diffraction temperature	99.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7223334.cif
175942	2016-02-05	cif/ Updating files of 7223333, 7223334, 7223335, 7223336, 7223337 Original log message: Adding full bibliography for 7223333--7223337.cif.	7223334.cif
170491	2015-11-24	cif/ Adding structures of 7223333, 7223334, 7223335, 7223336, 7223337 via cif-deposit CGI script.	7223334.cif