Crystallography Open Database

Information card for entry 7246586

Preview

Coordinates	7246586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 F4 N4 O3
Calculated formula	C19 H12 F4 N4 O3
SMILES	Fc1c(N=N#N)c(F)c(F)c(c1F)C(=O)OCCCNC(=O)c1ccc(cc1)C#C
Title of publication	Topochemical 1,3-dipolar cycloaddition polymerization assisted by non-covalent interactions
Authors of publication	Meng, Xiao; Xu, Shu; Chen, Changqing; Guo, Lihui; Ma, Yuguo
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	18
Pages of publication	2706 - 2711
a	6.925 ± 0.003 Å
b	27.776 ± 0.011 Å
c	9.963 ± 0.005 Å
α	90°
β	106.46 ± 0.03°
γ	90°
Cell volume	1837.8 ± 1.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.1017
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
284266 (current)	2023-06-05	cif/ Updating files of 7246586 Original log message: Adding full bibliography for 7246586.cif.	7246586.cif
282555	2023-04-11	cif/ Adding structures of 7246586 via cif-deposit CGI script.	7246586.cif