Crystallography Open Database

Information card for entry 4114226

Preview

Coordinates	4114226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Cl O3 Ru
Calculated formula	C20 H27 Cl O3 Ru
SMILES	[Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[cH]1[c]29[c]8([c]37[c]6([cH]51)COC3)COC2.[Cl-].O
Title of publication	Ruthenium(II)-Catalyzed Selective Intramolecular [2 + 2 + 2] Alkyne Cyclotrimerizations
Authors of publication	Yoshihiko Yamamoto; Takayasu Arakawa; Ryuji Ogawa; Kenji Itoh
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12143 - 12160
a	9.3721 ± 0.0006 Å
b	16.7911 ± 0.001 Å
c	11.9364 ± 0.0007 Å
α	90°
β	98.028 ± 0.001°
γ	90°
Cell volume	1860 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178913 (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 4/11/42.	4114226.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114226.cif
67511	2012-09-27	cif/ Adding structures of 4114226 via cif-deposit CGI script.	4114226.cif