Crystallography Open Database

Information card for entry 1556550

Preview

Coordinates	1556550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H55 Cl6 N3 P4 Ru
Calculated formula	C65 H55 Cl6 N3 P4 Ru
SMILES	[Ru]123(Cl)(Cl)[P](n4c5ccccc5c(c4[P]1(c1ccccc1)c1ccccc1)C)(n1c4c(c(c1[P]3(c1ccccc1)c1ccccc1)C)cccc4)n1c([P]2(c2ccccc2)c2ccccc2)c(c2c1cccc2)C.ClCCl.ClCCl
Title of publication	3-Methylindole-Based Tripodal Tetraphosphine Ruthenium Complexes in N2 Coordination and Reduction and Formic Acid Dehydrogenation
Authors of publication	Van de Watering, F.F.; Heijtbrink, N.; Van der Vlugt, J.I.; Dzik, W.I.; De Bruin, B.; Reek, J.N.H.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	73
a	19.1879 ± 0.0009 Å
b	18.1604 ± 0.0008 Å
c	19.7879 ± 0.0009 Å
α	90°
β	91.012 ± 0.002°
γ	90°
Cell volume	6894.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0505
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245049 (current)	2019-12-13	cif/ Adding structures of 1556550 via cif-deposit CGI script.	1556550.cif