Crystallography Open Database

Information card for entry 1546428

Preview

Coordinates	1546428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 Mn N4 O9 S2
Calculated formula	C16 H32 Mn N4 O9 S2
SMILES	[Mn](OC1N(C(=S)N(C(=O)C=1)CC)CC)(OC1N(C(=S)N(C(=O)C=1)CC)CC)([OH2])([OH2])([OH2])[OH2].O
Title of publication	Coordination effects in hydrated manganese(II) 1,3-diethyl-2-thiobarbiturates and their thermal stability
Authors of publication	Nicolay N. Golovnev; Maxim S. Molokeev; Irina V. Sterkhova; Maxim K. Lesnikov; Victor V. Atuchin
Journal of publication	Polyhedron
Year of publication	2017
Journal volume	134
Journal issue	0
Pages of publication	120 - 125
a	11.8868 ± 0.0003 Å
b	13.8324 ± 0.0003 Å
c	29.9847 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4930.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
198235 (current)	2017-06-29	cif/ Adding structures of 1546428 via cif-deposit CGI script.	1546428.cif