Crystallography Open Database

Information card for entry 7221547

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Structure parameters

Formula	C20 H9 F12 N5 O
Calculated formula	C20 H9 F12 N5 O
SMILES	FC(F)(F)c1cc(nc2nc(Nc3nc4nc(cc(C(F)(F)F)c4cc3)C(F)(F)F)ccc12)C(F)(F)F.O
Title of publication	Crystalline transformations of dinaphthyridinylamine derivatives with alteration of solid-state emission in response to external stimuli
Authors of publication	Hagihara, Ryusuke; Harada, Naomi; Karasawa, Satoru; Koga, Noboru
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	46
Pages of publication	8825
a	4.789 ± 0.004 Å
b	25.136 ± 0.019 Å
c	17.087 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	2057 ± 3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71075 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.	7221547.cif
173747	2016-01-09	cif/ Updating files of 7221547, 7221548, 7221549 Original log message: Adding full bibliography for 7221547--7221549.cif.	7221547.cif
152063	2015-07-15	cif/ Adding structures of 7221547, 7221548, 7221549 via cif-deposit CGI script.	7221547.cif