Crystallography Open Database

Information card for entry 1566090

Preview

Coordinates	1566090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N4 O5 P Ru
Calculated formula	C21 H16 Cl N4 O5 P Ru
SMILES	c1cccc2c3cccc4c5cccc[n]5[Ru]5(Cl)([n]12)([n]34)[n]1c(C(=O)O5)cc(cc1)P(=O)(O)O
Title of publication	Electrochemical ruthenium-catalysed C–H activation in water through heterogenization of a molecular catalyst
Authors of publication	Bühler, Jan; Zurflüh, Jonas; Siol, Sebastian; Blacque, Olivier; Sévery, Laurent; Tilley, S. David
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	5
Pages of publication	1512 - 1519
a	14.06525 ± 0.00017 Å
b	25.1567 ± 0.0004 Å
c	13.9309 ± 0.0002 Å
α	90°
β	100.051 ± 0.0014°
γ	90°
Cell volume	4853.59 ± 0.12 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274939 (current)	2022-05-05	cif/ Updating files of 1566090 Original log message: Adding full bibliography for 1566090.cif.	1566090.cif
272190	2022-01-22	cif/ Adding structures of 1566090 via cif-deposit CGI script.	1566090.cif