Crystallography Open Database

Information card for entry 7242482

Preview

Coordinates	7242482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N5 O3
Calculated formula	C17 H15 N5 O3
SMILES	O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cnc1.O
Title of publication	Supramolecular gel formation regulated by water content in organic solvents: self-assembly mechanism and biomedical applications
Authors of publication	Liao, Lieqiang; Jia, Xinjian; Lou, Haoxiang; Zhong, Jinlian; Liu, Huijin; Ding, Shunming; Chen, Chao; Hong, Sanguo; Luo, Xuzhong
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	11519 - 11528
a	14.6401 ± 0.0003 Å
b	8.4503 ± 0.0002 Å
c	13.3398 ± 0.0003 Å
α	90°
β	112.159 ± 0.003°
γ	90°
Cell volume	1528.42 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1897
Residual factor for significantly intense reflections	0.1837
Weighted residual factors for significantly intense reflections	0.4051
Weighted residual factors for all reflections included in the refinement	0.4077
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263201 (current)	2021-03-20	cif/ Adding structures of 7242482 via cif-deposit CGI script.	7242482.cif