Crystallography Open Database

Information card for entry 4067978

Preview

Coordinates	4067978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 O P Ru
Calculated formula	C33 H31 O P Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)(Oc7c(cccc7C)C[CH]1=[CH2]2)[cH]1[cH]6[cH]5[cH]4[cH]31
Title of publication	Acid-Promoted sp3C‒H Bond Cleavage in a Series of (2-Allylphenoxo)ruthenium(II) Complexes. Mechanistic Insight into the Aryloxo‒Acid Interaction and Bond Cleavage Reaction
Authors of publication	Hirano, Masafumi; Murakami, Masahiro; Kuga, Toshinori; Komine, Nobuyuki; Komiya, Sanshiro
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	381
a	16.8913 ± 0.0015 Å
b	10.7861 ± 0.001 Å
c	14.4438 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2631.5 ± 0.4 Å³
Cell temperature	200 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4067978.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067978.cif
38045	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067974, 4067975, 4067976, 4067977, 4067978, 4067979 via cif-deposit CGI script.	4067978.cif