Crystallography Open Database

Information card for entry 4333817

Preview

Coordinates	4333817.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ~3~-oxido)(2,6-dimethylphenolato)-tris(2,8,9-trioxa-5-aza-3,3,7,7- tetramethyl-1-stanna-tricyclo[3.3.3.0^1.5^]undecane) toluene solvate
Formula	C41.5 H73 N3 O11 Sn3
Calculated formula	C38 H69 N3 O11 Sn3
SMILES	[Sn]12345OC(C[N]5(CC(O1)(C)C)CC[O]2[Sn]12567[O]4[Sn]489([O]5CC[N]7(CC(O1)(C)C)CC(O2)(C)C)(OC(C[N]8(CC([O]46)(C)C)CC[O]39)(C)C)Oc1c(cccc1C)C)(C)C
Title of publication	Novel Trialkanolamine Derivatives of Tin of the Type [N(CH2CMe2O)2(CH2)nOSnOR]m (m= 1, 2;n= 2, 3; R =t-Bu, 2,6-Me2C6H3) and Related Tri- and Pentanuclear Tin(IV) Oxoclusters. Syntheses and Molecular Structures
Authors of publication	Thomas Zöller; Klaus Jurkschat
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1872 - 1882
a	10.3333 ± 0.0004 Å
b	12.1067 ± 0.0005 Å
c	20.0604 ± 0.0009 Å
α	96.438 ± 0.003°
β	98.35 ± 0.004°
γ	108.326 ± 0.004°
Cell volume	2323.57 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	0.712
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333817.cif
99625	2014-02-03	cif/ Adding structures of 4333817 via cif-deposit CGI script.	4333817.cif