Crystallography Open Database

Information card for entry 1508203

Preview

Coordinates	1508203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H62 Au2 Cl2 P2
Calculated formula	C60 H62 Au2 Cl2 P2
SMILES	[Au](Cl)[P](c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1c2ccc(c1)CCc1c([P]([Au]Cl)(c3cc(cc(c3)C)C)c3cc(cc(c3)C)C)cc(CC2)cc1.c1ccccc1.c1ccccc1
Title of publication	A gold-catalysed enantioselective Cope rearrangement of achiral 1,5-dienes.
Authors of publication	Felix, Ryan J.; Weber, Dieter; Gutierrez, Osvaldo; Tantillo, Dean J.; Gagné, Michel R
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	5
Pages of publication	405 - 409
a	11.4778 ± 0.0002 Å
b	16.5221 ± 0.0003 Å
c	27.708 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5254.47 ± 0.15 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508203.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508203.cif
62749	2012-07-09	cif/ Adding structures of 1508203 via cif-deposit CGI script.	1508203.cif