Crystallography Open Database

Information card for entry 4027412

Preview

Coordinates	4027412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H59 Au2 F6 P2 S Sb
Calculated formula	C46 H59 Au2 F6 P2 S Sb
SMILES	[Au]([S]([Au][P](C(C)(C)C)(C(C)(C)C)c1ccccc1c1ccccc1)c1ccccc1)[P](C(C)(C)C)(C(C)(C)C)c1ccccc1c1ccccc1.[Sb](F)(F)(F)([F-])(F)F
Title of publication	Gold(I)-Catalyzed Addition of Thiols and Thioacids to 3,3-Disubstituted Cyclopropenes
Authors of publication	Richard J. Mudd; Paul C. Young; James A. Jordan-Hore; Georgina M. Rosair; Ai-Lan Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7633 - 7639
a	24.6918 ± 0.0003 Å
b	13.08924 ± 0.00015 Å
c	29.3558 ± 0.0004 Å
α	90°
β	90.7654 ± 0.0011°
γ	90°
Cell volume	9486.9 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027412.cif
81494	2013-04-15	cif/ Adding structures of 4027412 via cif-deposit CGI script.	4027412.cif