Crystallography Open Database

Information card for entry 4078689

Preview

Coordinates	4078689.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonkm05
Chemical name	Pt(dippe)(eta2-vinylOAc)
Formula	C18 H38 O2 P2 Pt
Calculated formula	C18 H38 O2 P2 Pt
SMILES	[Pt]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH2]=[CH]2OC(=O)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	9.1218 ± 0.0007 Å
b	15.4549 ± 0.0011 Å
c	15.8172 ± 0.0012 Å
α	90°
β	104.412 ± 0.001°
γ	90°
Cell volume	2159.7 ± 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	0.027
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4078689.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078689.cif
66366	2012-09-09	cif/ Adding structures of 4078686, 4078687, 4078688, 4078689, 4078690, 4078691 via cif-deposit CGI script.	4078689.cif