Crystallography Open Database

Information card for entry 4504401

Preview

Structure parameters

Formula	C15 H20 N2 O4
Calculated formula	C15 H20 N2 O4
SMILES	O=C(OCC)/C=C/c1ccc(Cn2ccnc2)cc1.O.O
Title of publication	Can One-Dimensional Water Be Controlled by Transformation of Substitution Groups Based on Organic Hosts?
Authors of publication	Wang, Yong-Tao; Tang, Gui-Mei; Liu, Zhi-Min; Yi, Xiang-Hui
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	11
Pages of publication	2272
a	4.874 ± 0.0001 Å
b	10.5636 ± 0.0003 Å
c	30.8767 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1589.75 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0884
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4504401.html