Crystallography Open Database

Information card for entry 1542917

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Structure parameters

Chemical name	Catena-bis (mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-diaqua-calcium
Formula	C16 H26 Ca N4 O6 S2
Calculated formula	C16 H26 Ca N4 O6 S2
SMILES	[Ca+2].O=C1N(C(=S)N(C([O-])=C1)CC)CC.S=C1N(C([O-])=CC(=O)N1CC)CC.O.O
Title of publication	Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+
Authors of publication	N. Golovnev; M. Molokeev; A. Samoilo; V. Atuchin
Journal of publication	Journal of Coordination Chemistry
Year of publication	2016
Journal volume	69
Journal issue	6
Pages of publication	957 - 965
a	9.3535 ± 0.0004 Å
b	13.8812 ± 0.0007 Å
c	16.9106 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2195.64 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0372
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
181862 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1.	1542917.cif 1542917.hkl
178987	2016-03-22	cif/ hkl/ Adding structures of 1542917 via cif-deposit CGI script.	1542917.cif 1542917.hkl