Crystallography Open Database

Information card for entry 4108972

Preview

Coordinates	4108972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H80 Cu2 I2 P4
Calculated formula	C96 H80 Cu2 I2 P4
SMILES	[Cu]12([I][Cu]3([I]1)[P](c1ccc4ccccc4c1c1c4ccccc4ccc1[P]3(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)[P](c1ccc3ccccc3c1c1c3ccccc3ccc1[P]2(c1ccc(C)cc1)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Cu(I) Tol-BINAP-Catalyzed Enantioselective Michael Reactions of Grignard Reagents and Unsaturated Esters
Authors of publication	Shun-Yi Wang; Shun-Jun Ji; Teck-Peng Loh
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	276 - 277
a	14.6499 ± 0.0003 Å
b	14.5155 ± 0.0003 Å
c	19.163 ± 0.0004 Å
α	90°
β	90.96 ± 0.001°
γ	90°
Cell volume	4074.45 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108972.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108972.cif
57678	2012-05-18	cif/ Adding structures of 4108972 via cif-deposit CGI script.	4108972.cif