Crystallography Open Database

Information card for entry 2242554

Preview

Coordinates	2242554.cif
Structure factors	2242554.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua(2-{[2-({2-[bis(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>]ethyl}(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate
Formula	C14 H28 Ga N3 O14
Calculated formula	C14 H28 Ga N3 O14
SMILES	[Ga]1234(OC(=O)C[N]3(CC(=O)O1)CC[N]4(CC(=O)O2)CC[NH+](CC(=O)O)CC(=O)[O-])[OH2].O.O.O
Title of publication	Crystal structure of aqua(2-{[2-({2-[bis(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>]ethyl}(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate
Authors of publication	Wallin, Martin; Turner, Peter; Katsifis, Andrew; Yang, Mingshi; Chan, Hak-Kim
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	8
Pages of publication	1054 - 1057
a	7.1477 ± 0.0002 Å
b	11.0616 ± 0.0003 Å
c	13.346 ± 0.0004 Å
α	90°
β	104.929 ± 0.003°
γ	90°
Cell volume	1019.58 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
208942 (current)	2018-07-10	cif/ hkl/ Adding structures of 2242554 via cif-deposit CGI script.	2242554.cif 2242554.hkl