Crystallography Open Database

Information card for entry 1565775

Preview

Coordinates	1565775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 Cl2 N6 P2 Ru S2
Calculated formula	C19 H32 Cl2 N6 P2 Ru S2
SMILES	[Ru]1234([P]56CN7CN(C5)CN(C6)C7)([P]56CN7CN(C5)CN(C6)C7)(SC=S)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)Cl
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	11.1688 ± 0.0004 Å
b	21.4324 ± 0.0007 Å
c	11.7845 ± 0.0004 Å
α	90°
β	116.473 ± 0.001°
γ	90°
Cell volume	2525.12 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0221
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1565775.cif