Crystallography Open Database

Information card for entry 1552939

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Structure parameters

Chemical name	Sodium [2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-\ 3-sulfanidylbutanoato-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>']indate(III) tetrahydrate
Formula	C12 H28 In N2 Na O8 S2
Calculated formula	C12 H28 In N2 Na O8 S2
SMILES	[In]1234[NH]([C@@H](C(=O)[O-])C(S1)(C)C)CC[NH]4[C@H](C(S2)(C)C)C(=O)O3.O.O.O.[Na+].O
Title of publication	Sodium [N,N′-ethylenebis(D-penicillaminato)]indate(III) tetrahydrate
Authors of publication	Yoshinari, Nobuto; Konno, Takumi
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	11
a	13.3725 ± 0.0017 Å
b	13.3725 ± 0.0017 Å
c	40.84 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	6324.7 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
231081 (current)	2019-11-20	cif/ hkl/ Adding structures of 1552939 via cif-deposit CGI script.	1552939.cif 1552939.hkl