Crystallography Open Database

Information card for entry 4112776

Preview

Coordinates	4112776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 F6 N6 O10 Rh2 S2
Calculated formula	C46 H48 F6 N6 O10 Rh2 S2
SMILES	[Rh]1234([Rh](OC5=[N]4[C@@H]([C@H](N5S(=O)(=O)C(F)(F)F)c4ccccc4)c4ccccc4)([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)([N]2=C(O1)N(S(=O)(=O)C(F)(F)F)[C@@H]([C@H]2c1ccccc1)c1ccccc1)[N]#CC)[N]#CC
Title of publication	A New Chiral Rh(II) Catalyst for Enantioselective [2 + 1]-Cycloaddition. Mechanistic Implications and Applications
Authors of publication	Yan Lou; Manabu Horikawa; Robin A. Kloster; Natalie A. Hawryluk; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8916 - 8918
a	10.2661 ± 0.0018 Å
b	20.534 ± 0.004 Å
c	25.037 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5277.9 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.084
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.411
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
178898 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112776.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112776.cif
65189	2012-09-05	cif/ Adding structures of 4112776 via cif-deposit CGI script.	4112776.cif