Crystallography Open Database

Information card for entry 4084825

Preview

Coordinates	4084825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H51 B2 Cl3 N2 P2 Ru
Calculated formula	C25 H51 B2 Cl3 N2 P2 Ru
SMILES	[Ru]1234([H][B]5([H]4)N(c4ccccc4N5C[P]2(C(C)(C)C)C(C)(C)C)C[P]1(C(C)(C)C)C(C)(C)C)[H][BH2][H]3.C(Cl)(Cl)Cl
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	12.29 ± 0.002 Å
b	34.719 ± 0.006 Å
c	15.244 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6505 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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.	4084825.cif
131489	2015-02-08	cif/ Updating files of 4084822, 4084823, 4084824, 4084825 Original log message: Adding full bibliography for 4084822--4084825.cif.	4084825.cif
127751	2014-11-21	cif/ Adding structures of 4084822, 4084823, 4084824, 4084825 via cif-deposit CGI script.	4084825.cif