Crystallography Open Database

Information card for entry 4329509

Preview

Coordinates	4329509.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[2,6-Bis(diisopropoxyphosphonyl)-4-tert-butyl]phenyltin(I)
Formula	C44 H78 O12 P4 Sn2
Calculated formula	C44 H78 O12 P4 Sn2
SMILES	[Sn]12([O]=P(OC(C)C)(OC(C)C)c3c2c(P(=[O]1)(OC(C)C)OC(C)C)cc(c3)C(C)(C)C)[Sn]12[O]=P(OC(C)C)(OC(C)C)c3c2c(P(=[O]1)(OC(C)C)OC(C)C)cc(c3)C(C)(C)C
Title of publication	{4-t-Bu-2,6-[P(O)(O-i-Pr)2]2C6H2Sn}2: An Intramolecularly Coordinated Organotin(I) Compound with a Sn-Sn Single Bond, Its Disproportionation toward a Diorganostannylene and Elemental Tin, and Its Oxidation with PhI(OAc)2
Authors of publication	Michael Wagner; Christina Dietz; Stefan Krabbe; Stephan G. Koller; Carsten Strohmann; Klaus Jurkschat
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6851 - 6859
a	12.4462 ± 0.0004 Å
b	12.6211 ± 0.0003 Å
c	18.0942 ± 0.0005 Å
α	82.249 ± 0.002°
β	76.873 ± 0.002°
γ	86.797 ± 0.002°
Cell volume	2741.82 ± 0.14 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	0.0873
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
179398 (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 4/32/95.	4329509.cif
78566	2013-04-02	cif/ Adding structures of 4329509 via cif-deposit CGI script.	4329509.cif