Crystallography Open Database

Information card for entry 4078688

Preview

Coordinates	4078688.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonsk47
Chemical name	Pt(dippe)(s-allyl)(OAc)
Formula	C19 H40 O2 P2 Pt
Calculated formula	C19 H40 O2 P2 Pt
SMILES	[Pt]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OC(=O)C)CC=C
Title of publication	Carbon‒Oxygen Bond Activation in Esters by Platinum(0): Cleavage of the Less Reactive Bond
Authors of publication	Manbeck, Kimberly A.; Kundu, Sabuj; Walsh, Aaron P.; Brennessel, William W.; Jones, William D.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5018
a	10.4961 ± 0.0009 Å
b	15.5935 ± 0.0013 Å
c	14.4889 ± 0.0012 Å
α	90°
β	105.047 ± 0.001°
γ	90°
Cell volume	2290.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0771
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178675 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/86.	4078688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078688.cif
66366	2012-09-09	cif/ Adding structures of 4078686, 4078687, 4078688, 4078689, 4078690, 4078691 via cif-deposit CGI script.	4078688.cif