Crystallography Open Database

Information card for entry 8106023

Preview

Coordinates	8106023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl2 N2 O3 Sn
Calculated formula	C22 H20 Cl2 N2 O3 Sn
SMILES	[Sn]12(Cl)(OC(=N[N]2=Cc2c(O1)cccc2)c1ccc(Cl)cc1)([OH]C)Cc1ccccc1
Title of publication	Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
Authors of publication	Lo, Kong Mun; Lee, See Mun; Zaldi, Nordiyana Binti; Hussen, Rusnah Syahila Duali; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	6
Pages of publication	1333 - 1335
a	8.1234 ± 0.0003 Å
b	10.7966 ± 0.0003 Å
c	24.9785 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2190.74 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
279102 (current)	2022-11-08	cif/ Adding structures of 8106023 via cif-deposit CGI script.	8106023.cif