Crystallography Open Database

Information card for entry 4333816

Preview

Coordinates	4333816.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ~3~-oxido)(μ~3~-tert-butanolato)-tris(2,8,9-trioxa-5-aza- 3,3,7,7-tetramethyl-1-stanna-tricyclo[3.3.3.0^1.5^]undecane)
Formula	C34 H69 N3 O11 Sn3
Calculated formula	C34 H69 N3 O11 Sn3
SMILES	[Sn]123456[O]7[Sn]89%10%11([O]6(C(C)(C)C)[Sn]7%12%13%14([O]4CC[N]1(CC(O2)(C)C)CC(O3)(C)C)OC(C[N]%12(CC(O%13)(C)C)CC[O]%11%14)(C)C)OC(C[N]8(CC(O9)(C)C)CC[O]5%10)(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	12.5366 ± 0.0003 Å
b	19.3994 ± 0.0006 Å
c	17.3503 ± 0.0004 Å
α	90°
β	93.103 ± 0.002°
γ	90°
Cell volume	4213.45 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333816.cif
99624	2014-02-03	cif/ Adding structures of 4333816 via cif-deposit CGI script.	4333816.cif