Crystallography Open Database

Information card for entry 1545167

Preview

Coordinates	1545167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22.5 N6 O6.25
Calculated formula	C25 H22.5 N6 O6.25
SMILES	O.O=N(=O)c1cccc2c1nc(cc2)/C=N/NC(=O)c1nc2c(c(OCC(C)C)c1)c(N(=O)=O)ccc2C
Title of publication	A folding-directed catalytic microenvironment in helical dynamic covalent polymers formed by spontaneous configuration control
Authors of publication	Li, Wenfang; Zhang, Chenyang; Qi, Shuaiwei; Deng, Xiaoli; Wang, Wei; Yang, Bing; Liu, Junqiu; Dong, Zeyuan
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	8
Pages of publication	1294
a	14.144 ± 0.003 Å
b	12.445 ± 0.003 Å
c	14.545 ± 0.003 Å
α	90°
β	91.32 ± 0.03°
γ	90°
Cell volume	2559.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1561
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.2281
Weighted residual factors for all reflections included in the refinement	0.2663
Goodness-of-fit parameter for all reflections included in the refinement	0.817
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
193919 (current)	2017-03-05	cif/ Updating files of 1545167 Original log message: Adding full bibliography for 1545167.cif.	1545167.cif
191006	2017-01-27	cif/ Adding structures of 1545167 via cif-deposit CGI script.	1545167.cif