Crystallography Open Database

Information card for entry 7120329

7120328 << 7120329 >> 7120330

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Structure parameters

Chemical name	3
Formula	C17 H16 F N3 O
Calculated formula	C17 H16 F N3 O
SMILES	Fc1cc(O)c(cc1)c1n[nH]c(c1)c1ccc(N(C)C)cc1
Title of publication	ESIPT-Active Organic Compounds with White Luminescence Based on Crystallization-Induced Keto Emission (CIKE)
Authors of publication	Zhang, Hongyu; Liu, Huapeng; Cheng, Xiao; Zhang, houyu; Wang, Yue; Yamaguchi, Shigehiro
Journal of publication	Chem. Commun.
Year of publication	2017
a	6.2423 ± 0.0018 Å
b	7.698 ± 0.004 Å
c	30.617 ± 0.009 Å
α	90°
β	94.29 ± 0.02°
γ	90°
Cell volume	1467.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0928
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120329.cif
198101	2017-06-23	cif/ Adding structures of 7120327, 7120328, 7120329, 7120330, 7120331, 7120332 via cif-deposit CGI script.	7120329.cif