Crystallography Open Database

Information card for entry 4084822

Preview

Coordinates	4084822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H60 B Cl N2 O3 P2 Ru
Calculated formula	C33 H60 B Cl N2 O3 P2 Ru
SMILES	[Ru]12(Cl)(C#[O])[P](CN3B2N(c2c3cccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1
Title of publication	Synthesis, Structure, and Bonding Properties of Ruthenium Complexes Possessing a Boron-Based PBP Pincer Ligand and Their Application for Catalytic Hydrogenation
Authors of publication	Miyada, Takuma; Huang Kwan, Enrique; Yamashita, Makoto
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6760
a	14.817 ± 0.002 Å
b	15.856 ± 0.002 Å
c	17.075 ± 0.003 Å
α	90°
β	115.142 ± 0.0018°
γ	90°
Cell volume	3631.5 ± 0.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178737 (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 4/08/48.	4084822.cif
131489	2015-02-08	cif/ Updating files of 4084822, 4084823, 4084824, 4084825 Original log message: Adding full bibliography for 4084822--4084825.cif.	4084822.cif
127751	2014-11-21	cif/ Adding structures of 4084822, 4084823, 4084824, 4084825 via cif-deposit CGI script.	4084822.cif