Crystallography Open Database

Information card for entry 1573247

Preview

Coordinates	1573247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 O6 P2 Ru
Calculated formula	C41 H36 O6 P2 Ru
SMILES	[Ru]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)(C#[O])[OH2]
Title of publication	Catalyst speciation and deactivation in the ruthenium-mediated transformation of ethynyl-β-ionol to α,β-unsaturated esters for vitamin A synthesis
Authors of publication	Saib, Asad; Goy, Roman; Medlock, Jonathan; Wüstenberg, Bettina; Kociok-Köhn, Gabriele; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich
Journal of publication	Catalysis Science & Technology
Year of publication	2025
Journal volume	15
Journal issue	2
Pages of publication	355 - 375
a	17.3865 ± 0.00012 Å
b	18.59091 ± 0.00014 Å
c	22.10176 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	7143.97 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0393
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
297980 (current)	2025-03-04	cif/ Updating files of 1573241, 1573242, 1573243, 1573244, 1573245, 1573246, 1573247, 1573248, 1573249 Original log message: Adding full bibliography for 1573241--1573249.cif.	1573247.cif
296048	2024-11-22	cif/ Adding structures of 1573241, 1573242, 1573243, 1573244, 1573245, 1573246, 1573247, 1573248, 1573249 via cif-deposit CGI script.	1573247.cif