Crystallography Open Database

Information card for entry 4513820

Preview

Coordinates	4513820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 Cl2 N3 O2 P Ru
Calculated formula	C33 H26 Cl2 N3 O2 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c(cccc3c3[n]1c(O)ccc3)c1[n]2c(O)ccc1)(Cl)Cl
Title of publication	Simple Ligand Modifications with Pendent OH Groups Dramatically Impact the Activity and Selectivity of Ruthenium Catalysts for Transfer Hydrogenation: The Importance of Alkali Metals
Authors of publication	Moore, Cameron M.; Bark, Byongjoo; Szymczak, Nathaniel K.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	3
Pages of publication	1981
a	11.6136 ± 0.0002 Å
b	17.269 ± 0.0003 Å
c	14.4146 ± 0.001 Å
α	90°
β	90.128 ± 0.006°
γ	90°
Cell volume	2890.9 ± 0.2 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181422 (current)	2016-04-04	cif/ Updating files of 4513817, 4513818, 4513819, 4513820, 4513821 Original log message: Adding full bibliography for 4513817--4513821.cif.	4513820.cif
176793	2016-02-21	cif/ Adding structures of 4513820 via cif-deposit CGI script.	4513820.cif