Crystallography Open Database

Information card for entry 4327471

Preview

Coordinates	4327471.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ethanol dithiazinane
Chemical name	O-Dimethylaluminum-O-trimehylaluminum-2-(1,3,5-dithiazinan-5-yl)ethanolate
Formula	C17 H33 Al2 N O S2
Calculated formula	C17 H33 Al2 N O S2
SMILES	S1CSC[N]2([Al]([O]([Al](C)(C)C)CC2)(C)C)C1.c1(ccccc1)C
Title of publication	Organometallic Aluminum Compounds Derived from 2-(1,3,5-Dithiazinan-5-yl)ethanol Ligands1
Authors of publication	Juan Carlos Gálvez-Ruiz; Henrich Nöth; Angelina Flores-Parra
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	7569 - 7578
a	7.0182 ± 0.0009 Å
b	13.8168 ± 0.0017 Å
c	11.9208 ± 0.0012 Å
α	90°
β	94.602 ± 0.002°
γ	90°
Cell volume	1152.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.133
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
179377 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/74.	4327471.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327471.cif
61279	2012-06-26	cif/4 Fixing wrong year of publication of several entries (there was a mistake when these files were deposited)	4327471.cif
61242	2012-06-25	cif/ Adding structures of 4327471 via cif-deposit CGI script.	4327471.cif