Crystallography Open Database

Information card for entry 1511853

Preview

Coordinates	1511853.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RUPCY
Chemical name	dichlorobis(dicyclohexylphosphinomethylpyridine)-ruthenium(II)
Formula	C36 H56 Cl2 N2 P2 Ru
Calculated formula	C36 H56 Cl2 N2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([n]3c(cccc3)C[P]1(C1CCCCC1)C1CCCCC1)[n]1c(cccc1)C[P]2(C1CCCCC1)C1CCCCC1
Title of publication	The Dual Role of Ruthenium and Alkali Base Catalysts in Enabling a Conceptually New Shortcut toN-Unsubstituted Pyrroles through Unmasked α-Amino Aldehydes
Authors of publication	Iida, Kazuki; Miura, Takashi; Ando, Junki; Saito, Susumu
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	7
Pages of publication	1436
a	11.3882 ± 0.0014 Å
b	12.763 ± 0.009 Å
c	13.2168 ± 0.0001 Å
α	86.38 ± 0.19°
β	79.81 ± 0.18°
γ	72.19 ± 0.16°
Cell volume	1800 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511853.cif
85751	2013-05-07	cif/ Adding structures of 1511853 via cif-deposit CGI script.	1511853.cif