Crystallography Open Database

Information card for entry 4082642

Preview

Coordinates	4082642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O2 Ru
Calculated formula	C22 H25 N O2 Ru
SMILES	[Ru]12345([n]6ccccc6c6c1cccc6C)([CH]1=[CH]2CC[CH]3=[CH]4CC1)OC(=[O]5)C
Title of publication	Ruthenium-Catalyzed Ortho-Selective C‒H Alkenylation of Aromatic Compounds with Alkenyl Esters and Ethers
Authors of publication	Ogiwara, Yohei; Tamura, Masaru; Kochi, Takuya; Matsuura, Yusuke; Chatani, Naoto; Kakiuchi, Fumitoshi
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	402
a	9.3192 ± 0.0012 Å
b	10.6453 ± 0.0014 Å
c	10.8679 ± 0.0014 Å
α	108.651 ± 0.004°
β	111.833 ± 0.003°
γ	99.462 ± 0.004°
Cell volume	897.7 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.26
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082642.cif
104469	2014-03-11	cif/ Adding structures of 4082642, 4082643 via cif-deposit CGI script.	4082642.cif