Crystallography Open Database

Information card for entry 4105230

Preview

Coordinates	4105230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cl N O2 P Rh Si2
Calculated formula	C36 H46 Cl N O2 P Rh Si2
SMILES	c12c(c3c(c(cc4c3cccc4)[Si](C)(C)C)O[P](N(C)C)(O2)[Rh]234([CH]5=[CH]2CC[CH]4=[CH]3CC5)Cl)c2c(cc1[Si](C)(C)C)cccc2
Title of publication	Enantioselective Rhodium-Catalyzed [2 + 2 + 2] Cycloadditions of Terminal Alkynes and Alkenyl Isocyanates: Mechanistic Insights Lead to a Unified Model that Rationalizes Product Selectivity
Authors of publication	Derek M. Dalton; Kevin M. Oberg; Robert T. Yu; Ernest E. Lee; Stéphane Perreault; Mark Emil Oinen; Melissa L. Pease; Guillaume Malik; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15717 - 15728
a	11.2417 ± 0.0005 Å
b	14.6792 ± 0.0006 Å
c	21.3614 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3525 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
178798 (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 4/10/52.	4105230.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4105230.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105230.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105230.cif
30424	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105230 via cif-deposit CGI script.	4105230.cif