Crystallography Open Database

Information card for entry 4518441

Preview

Coordinates	4518441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H39 Cl5 N3 O2 Ru
Calculated formula	C37.5 H39 Cl5 N3 O2 Ru
Title of publication	Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
Authors of publication	Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	4
Pages of publication	1977 - 1987
a	19.5436 ± 0.0012 Å
b	16.2686 ± 0.001 Å
c	25.2292 ± 0.0014 Å
α	90°
β	92.134 ± 0.002°
γ	90°
Cell volume	8016 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.199
Residual factor for significantly intense reflections	0.1476
Weighted residual factors for significantly intense reflections	0.31
Weighted residual factors for all reflections included in the refinement	0.3245
Goodness-of-fit parameter for all reflections included in the refinement	1.879
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
301408 (current)	2025-07-30	Fixing Z values and formulae	4518441.cif
262439	2021-03-04	cif/ Updating files of 4518430, 4518431, 4518432, 4518433, 4518434, 4518435, 4518436, 4518437, 4518438, 4518439, 4518440, 4518441, 4518442, 4518443, 4518444 Original log message: Adding full bibliography for 4518430--4518444.cif.	4518441.cif
261352	2021-02-02	cif/ Adding structures of 4518441 via cif-deposit CGI script.	4518441.cif