Crystallography Open Database

Information card for entry 1513790

Preview

Coordinates	1513790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 F6 N3 P Ru
Calculated formula	C17 H16 F6 N3 P Ru
SMILES	[Ru]12345([cH]6[cH]1[cH]2[cH]3[cH]46)([n]1ccccc1c1cccc[n]51)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Temporal separation of catalytic activities allows anti-Markovnikov reductive functionalization of terminal alkynes.
Authors of publication	Li, Le; Herzon, Seth B.
Journal of publication	Nature chemistry
Year of publication	2014
Journal volume	6
Journal issue	1
Pages of publication	22 - 27
a	11.1674 ± 0.0003 Å
b	10.4372 ± 0.0003 Å
c	16.4146 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1913.23 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1513790.cif
106113	2014-03-14	cif/ Adding structures of 1513790 via cif-deposit CGI script.	1513790.cif