Crystallography Open Database

Information card for entry 4349938

Preview

Coordinates	4349938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H46 N14 O19 Th
Calculated formula	C16 H46 N14 O19 Th
SMILES	[Th]1234567(OC(C[N]5(CC[N]7(CC(=O)O2)CC(=O)O3)CC(=O)O1)=O)(OC(=O)O4)OC(=O)O6.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O.O.O.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	18.525 ± 0.004 Å
b	8.827 ± 0.001 Å
c	21.485 ± 0.004 Å
α	90°
β	104.5 ± 0.02°
γ	90°
Cell volume	3401.3 ± 1.1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	4349938.cif