Crystallography Open Database

Information card for entry 4349939

Preview

Coordinates	4349939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H32 Er N11 O12
Calculated formula	C14 H32 Er N11 O12
SMILES	[Er]123456([N](CC[N]1(CC(=O)O4)CC(=O)O5)(CC(=O)O3)CC(=O)O2)OC(=O)O6.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O
Title of publication	Structural and thermodynamic aspects of water‒carbonate exchange equilibrium for MIII/IV‒EDTA‒carbonate systems
Authors of publication	Janicki, Rafał; Mondry, Anna
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	153
a	14.749 ± 0.003 Å
b	10.683 ± 0.002 Å
c	15.594 ± 0.003 Å
α	90°
β	92.3 ± 0.02°
γ	90°
Cell volume	2455.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0461
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
236962 (current)	2019-11-24	cif/ Adding structures of 4349938, 4349939 via cif-deposit CGI script.	4349939.cif