Crystallography Open Database

Information card for entry 7120038

7120037 << 7120038 >> 7120039

Preview

Coordinates	7120038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O3
Calculated formula	C13 H14 N2 O3
SMILES	O=C(C)C(=N\Nc1ccccc1)/C(=O)OCC=C
Title of publication	Lanthanide separation using size-selective crystallization of Ln-MOFs
Authors of publication	Luo, Feng; Gao, Heng Ya; Peng, Wenli; Meng, PanPan; Feng, Xuefeng; Li, Jianqiang; Wu, HuiQiong; Yan, Chang Sheng; Xiaong, Yang Yang
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.7022 ± 0.0012 Å
b	8.7472 ± 0.0012 Å
c	9.3558 ± 0.0013 Å
α	107.09 ± 0.002°
β	109.747 ± 0.002°
γ	94.64 ± 0.003°
Cell volume	627.7 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.217
Residual factor for significantly intense reflections	0.2042
Weighted residual factors for significantly intense reflections	0.6328
Weighted residual factors for all reflections included in the refinement	0.6554
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
195833 (current)	2017-04-28	cif/ Adding structures of 7120024, 7120025, 7120026, 7120027, 7120028, 7120029, 7120030, 7120031, 7120032, 7120033, 7120034, 7120035, 7120036, 7120037, 7120038, 7120039 via cif-deposit CGI script.	7120038.cif