Crystallography Open Database

Information card for entry 7127167

Preview

Coordinates	7127167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 N2 O5
Calculated formula	C6 H10 N2 O5
SMILES	O=C(O)C(=O)[O-].n1(cc[nH+]c1)C.O
Title of publication	Rationally designed rare earth separation by selective oxalate solubilization.
Authors of publication	Prodius, Denis; Klocke, Matthew; Smetana, Volodymyr; Alammar, Tarek; Perez Garcia, Marilu; Windus, Theresa L.; Nlebedim, Ikenna C.; Mudring, Anja-Verena
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	77
Pages of publication	11386 - 11389
a	11.8129 ± 0.0002 Å
b	10.3804 ± 0.0002 Å
c	6.9487 ± 0.0001 Å
α	90°
β	100.27 ± 0.0013°
γ	90°
Cell volume	838.42 ± 0.02 Å³
Cell temperature	173 K
Ambient diffraction temperature	172.98 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	0.0857
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.0609
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7127167.cif
257243	2020-10-06	cif/ Updating files of 7127165, 7127166, 7127167, 7127168, 7127169, 7127170, 7127171, 7127172, 7127173, 7127174, 7127175, 7127176, 7127177 Original log message: Adding full bibliography for 7127165--7127177.cif.	7127167.cif
255880	2020-09-04	cif/ Adding structures of 7127165, 7127166, 7127167, 7127168, 7127169, 7127170, 7127171, 7127172, 7127173, 7127174, 7127175, 7127176, 7127177 via cif-deposit CGI script.	7127167.cif