Crystallography Open Database

Information card for entry 1504478

Preview

Coordinates	1504478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H49 Cl3 O2 P2 Pt S
Calculated formula	C59 H49 Cl3 O2 P2 Pt S
SMILES	[Pt](C(=C(Sc1ccc(Cl)cc1)c1ccccc1)C(=O)OCC)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Clc1ccccc1
Title of publication	Platinum-catalyzed regio- and stereoselective arylthiolation of internal alkynes.
Authors of publication	Yamashita, Fumikazu; Kuniyasu, Hitoshi; Terao, Jun; Kambe, Nobuaki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	101 - 104
a	12.1258 ± 0.0002 Å
b	12.6152 ± 0.0003 Å
c	34.5793 ± 0.0007 Å
α	90°
β	100.576 ± 0.0007°
γ	90°
Cell volume	5199.72 ± 0.18 Å³
Cell temperature	273.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504478.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504478.cif
42097	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504478 via cif-deposit CGI script.	1504478.cif