Crystallography Open Database

Information card for entry 1565777

Preview

Coordinates	1565777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 B N9 O P2 Ru S2
Calculated formula	C35 H42 B N9 O P2 Ru S2
SMILES	[Ru]12(SC=S)([P]34CN5CN(C3)CN(C4)C5)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3.OC
Title of publication	Insertion reactions of heteroallenes (CS2 and CO2) into the Ru-H bond of Cp′Ru(PTA)(PR3)H complexes (PTA = 1,3,5-triaza-7-phosphaadamantane)
Authors of publication	Lanorio, Jocelyn P.; Frost, Brian J.
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119138
a	17.8536 ± 0.001 Å
b	11.2831 ± 0.0006 Å
c	19.1754 ± 0.001 Å
α	90°
β	97.84 ± 0.003°
γ	90°
Cell volume	3826.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
271443 (current)	2021-12-15	cif/ Adding structures of 1565775, 1565776, 1565777 via cif-deposit CGI script.	1565777.cif