Crystallography Open Database

Information card for entry 4084823

Preview

Coordinates	4084823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H56 B2 N2 O2 P2 Ru
Calculated formula	C29 H56 B2 N2 O2 P2 Ru
SMILES	[Ru]123([P](CN4B2N(c2c4cccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])[H][BH2][H]3.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	19.318 ± 0.004 Å
b	16.123 ± 0.003 Å
c	11.44 ± 0.003 Å
α	90°
β	109.855 ± 0.002°
γ	90°
Cell volume	3351.3 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4084823.cif
131489	2015-02-08	cif/ Updating files of 4084822, 4084823, 4084824, 4084825 Original log message: Adding full bibliography for 4084822--4084825.cif.	4084823.cif
127751	2014-11-21	cif/ Adding structures of 4084822, 4084823, 4084824, 4084825 via cif-deposit CGI script.	4084823.cif