Crystallography Open Database

Information card for entry 2013005

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Structure parameters

Common name	Diaqua(18-crown-6)barium(II)sulfide saccharin
Chemical name	di-(μ-sulfido-1:2κ^2^S)bis[(diaqua-1,4,7,10,13,16-hexaoxacyclooctadecane- 6κO)barium(II)] bis(saccharin)
Formula	C38 H66 Ba2 N2 O22 S4
Calculated formula	C38 H66 Ba2 N2 O22 S4
SMILES	N1S(=O)(=O)c2ccccc2C1=O.[Ba]123456([OH2])([OH2])([O]7CC[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC7)S[Ba]23456([OH2])([OH2])([O]7CC[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC7)S1.N1S(=O)(=O)c2ccccc2C1=O
Title of publication	Di-μ-sulfido-bis[diaqua(18-crown-6)barium(II)]‒saccharin (1/2)
Authors of publication	Suchada Chantrapromma; Anwar Usman; Hoong-Kun Fun
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	m534 - m536
a	8.5668 ± 0.0005 Å
b	11.9073 ± 0.0006 Å
c	14.0768 ± 0.0008 Å
α	109.195 ± 0.001°
β	103.383 ± 0.001°
γ	96.374 ± 0.001°
Cell volume	1291.63 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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