Crystallography Open Database

Information card for entry 7129233

Preview

Coordinates	7129233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H65 Cl2 N2 O2 P Ru Sn
Calculated formula	C56 H65 Cl2 N2 O2 P Ru Sn
SMILES	[Sn]12([Ru]34567(Cl)([P](c8c9c2cccc9ccc8)(c2ccccc2)c2ccccc2)[c]2([cH]3[cH]4[c]5([cH]6[cH]72)C)C(C)C)[N](Cc2c1c(ccc2)CN(C)C)(C)C.O.O.[Cl-].c1ccccc1.c1ccccc1
Title of publication	Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of benzylamine and benzyl alcohol
Authors of publication	Jambor, Roman; Aman, Michal; Dostál, Libor; R°užička, Aleš; Tydlitat, Jiri; Beckmann, Jens; Turek, Jan
Journal of publication	Chemical Communications
Year of publication	2021
a	9.5879 ± 0.0004 Å
b	15.9384 ± 0.0007 Å
c	17.1123 ± 0.0007 Å
α	96.625 ± 0.002°
β	103.202 ± 0.002°
γ	94.788 ± 0.002°
Cell volume	2512.56 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
270661 (current)	2021-11-16	cif/ Adding structures of 7129232, 7129233, 7129234 via cif-deposit CGI script.	7129233.cif